4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one

C32H22Cl2N2O2 — CID 44724578

IUPAC4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cc(-c4ccccc4)cc(-c4ccc(Cl)cc4)n3)cc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C32H22Cl2N2O2/c33-26-11-6-21(7-12-26)19-36-30-18-24(10-15-31(30)38-20-32(36)37)29-17-25(22-4-2-1-3-5-22)16-28(35-29)23-8-13-27(34)14-9-23/h1-18H,19-20H2
InChIKeyCNOYXFKVNGLOKZ-UHFFFAOYSA-N
MW537.45 g/mol
LogP8.31
Rot. Bonds5

About 4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one

4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one (PubChem CID 44724578) has the molecular formula C32H22Cl2N2O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one
PubChem CID44724578
Molecular FormulaC32H22Cl2N2O2
Molecular Weight537.45 g/mol
Exact Mass536.11
IUPAC Name4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cc(-c4ccccc4)cc(-c4ccc(Cl)cc4)n3)cc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C32H22Cl2N2O2/c33-26-11-6-21(7-12-26)19-36-30-18-24(10-15-31(30)38-20-32(36)37)29-17-25(22-4-2-1-3-5-22)16-28(35-29)23-8-13-27(34)14-9-23/h1-18H,19-20H2
InChIKeyCNOYXFKVNGLOKZ-UHFFFAOYSA-N
XLogP8.31
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.45
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-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 4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one (CID 44724578) is 4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cc(-c4ccccc4)cc(-c4ccc(Cl)cc4)n3)cc2N1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one?
The InChIKey is CNOYXFKVNGLOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Cl2N2O2/c33-26-11-6-21(7-12-26)19-36-30-18-24(10-15-31(30)38-20-32(36)37)29-17-25(22-4-2-1-3-5-22)16-28(35-29)23-8-13-27(34)14-9-23/h1-18H,19-20H2.
What are the key properties of 4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one?
4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one has a molecular weight of 537.45 g/mol, XLogP of 8.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 44724578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).