N-(TERT-BUTYL)-3,5-DIMETHYL-N’-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzo-p-dioxins. These are organic compounds containing a benzene ring fused to a 1,4-dioxin ring.

Benzo-p-dioxins

Organic compounds

Organoheterocyclic compounds

Benzodioxins

Benzo-p-dioxins

Calculated Property

kind Value Source
logP 3.53 ALOGPS
logS -4.6 ALOGPS
Water Solubility 1.02e-02 g/l ALOGPS
logP 4.42 ChemAxon
IUPAC Name N’-tert-butyl-N’-(3,5-dimethylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide ChemAxon
Traditional IUPAC Name N’-tert-butyl-N’-(3,5-dimethylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide ChemAxon
Molecular Weight 396.4794 ChemAxon
Monoisotopic Weight 396.204907394 ChemAxon
SMILES CC1=CC(=CC(C)=C1)C(=O)N(NC(=O)C1=C(C)C2=C(OCCO2)C=C1)C(C)(C)C ChemAxon
Molecular Formula C23H28N2O4 ChemAxon
InChI InChI=1S/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26) ChemAxon
InChIKey InChIKey=JGJACZABNQGPMT-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 67.87 ChemAxon
Refractivity 113.46 ChemAxon
Polarizability 44.02 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 14 ChemAxon
pKa (strongest basic) -3 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Oxysterols receptor LXR-alpha : in Human
  • Retinoic acid receptor RXR-beta : in Human