6-cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one

C21H21NO3 — CID 134869486

IUPAC6-cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one
SMILESCOc1ccc(-c2nc(=O)c3cc(C4CCCCC4)ccc3o2)cc1
InChIInChI=1S/C21H21NO3/c1-24-17-10-7-15(8-11-17)21-22-20(23)18-13-16(9-12-19(18)25-21)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3
InChIKeyPKWQWZDWRWCSFV-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.91
Rot. Bonds3

About 6-cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one

6-cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one (PubChem CID 134869486) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 6-cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name6-cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one
PubChem CID134869486
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name6-cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one
SMILESCOc1ccc(-c2nc(=O)c3cc(C4CCCCC4)ccc3o2)cc1
InChIInChI=1S/C21H21NO3/c1-24-17-10-7-15(8-11-17)21-22-20(23)18-13-16(9-12-19(18)25-21)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3
InChIKeyPKWQWZDWRWCSFV-UHFFFAOYSA-N
XLogP4.91
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one 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 6-cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one?
The IUPAC name of 6-cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one (CID 134869486) is 6-cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one.
What is the SMILES notation for 6-cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one?
The canonical SMILES for 6-cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one is COc1ccc(-c2nc(=O)c3cc(C4CCCCC4)ccc3o2)cc1.
What is the InChIKey of 6-cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one?
The InChIKey is PKWQWZDWRWCSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-24-17-10-7-15(8-11-17)21-22-20(23)18-13-16(9-12-19(18)25-21)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3.
What are the key properties of 6-cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one?
6-cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one has a molecular weight of 335.40 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one is sourced from PubChem (CID 134869486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).