(7-methoxy-3,3-dimethyl-8-phenyl-4,5-dihydro-2H-1-benzoxepin-5-yl)methanol

C20H24O3 — CID 134786898

IUPAC(7-methoxy-3,3-dimethyl-8-phenyl-4,5-dihydro-2H-1-benzoxepin-5-yl)methanol
SMILESCOc1cc2c(cc1-c1ccccc1)OCC(C)(C)CC2CO
InChIInChI=1S/C20H24O3/c1-20(2)11-15(12-21)17-9-18(22-3)16(10-19(17)23-13-20)14-7-5-4-6-8-14/h4-10,15,21H,11-13H2,1-3H3
InChIKeyWNMRSMVZBHAUPR-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.25
Rot. Bonds3

About (7-methoxy-3,3-dimethyl-8-phenyl-4,5-dihydro-2H-1-benzoxepin-5-yl)methanol

(7-methoxy-3,3-dimethyl-8-phenyl-4,5-dihydro-2H-1-benzoxepin-5-yl)methanol (PubChem CID 134786898) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (7-methoxy-3,3-dimethyl-8-phenyl-4,5-dihydro-2H-1-benzoxepin-5-yl)methanol.

Molecular Properties

Compound Name(7-methoxy-3,3-dimethyl-8-phenyl-4,5-dihydro-2H-1-benzoxepin-5-yl)methanol
PubChem CID134786898
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(7-methoxy-3,3-dimethyl-8-phenyl-4,5-dihydro-2H-1-benzoxepin-5-yl)methanol
SMILESCOc1cc2c(cc1-c1ccccc1)OCC(C)(C)CC2CO
InChIInChI=1S/C20H24O3/c1-20(2)11-15(12-21)17-9-18(22-3)16(10-19(17)23-13-20)14-7-5-4-6-8-14/h4-10,15,21H,11-13H2,1-3H3
InChIKeyWNMRSMVZBHAUPR-UHFFFAOYSA-N
XLogP4.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7-methoxy-3,3-dimethyl-8-phenyl-4,5-dihydro-2H-1-benzoxepin-5-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-3,3-dimethyl-8-phenyl-4,5-dihydro-2H-1-benzoxepin-5-yl)methanol?
The IUPAC name of (7-methoxy-3,3-dimethyl-8-phenyl-4,5-dihydro-2H-1-benzoxepin-5-yl)methanol (CID 134786898) is (7-methoxy-3,3-dimethyl-8-phenyl-4,5-dihydro-2H-1-benzoxepin-5-yl)methanol.
What is the SMILES notation for (7-methoxy-3,3-dimethyl-8-phenyl-4,5-dihydro-2H-1-benzoxepin-5-yl)methanol?
The canonical SMILES for (7-methoxy-3,3-dimethyl-8-phenyl-4,5-dihydro-2H-1-benzoxepin-5-yl)methanol is COc1cc2c(cc1-c1ccccc1)OCC(C)(C)CC2CO.
What is the InChIKey of (7-methoxy-3,3-dimethyl-8-phenyl-4,5-dihydro-2H-1-benzoxepin-5-yl)methanol?
The InChIKey is WNMRSMVZBHAUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-20(2)11-15(12-21)17-9-18(22-3)16(10-19(17)23-13-20)14-7-5-4-6-8-14/h4-10,15,21H,11-13H2,1-3H3.
What are the key properties of (7-methoxy-3,3-dimethyl-8-phenyl-4,5-dihydro-2H-1-benzoxepin-5-yl)methanol?
(7-methoxy-3,3-dimethyl-8-phenyl-4,5-dihydro-2H-1-benzoxepin-5-yl)methanol has a molecular weight of 312.41 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-3,3-dimethyl-8-phenyl-4,5-dihydro-2H-1-benzoxepin-5-yl)methanol is sourced from PubChem (CID 134786898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).