6-[(3-chloro-4-methylphenyl)diazenyl]-3-(3-methoxyphenyl)-2-phenylquinazolin-4-one

C28H21ClN4O2 — CID 169408693

IUPAC6-[(3-chloro-4-methylphenyl)diazenyl]-3-(3-methoxyphenyl)-2-phenylquinazolin-4-one
SMILESCOc1cccc(-n2c(-c3ccccc3)nc3ccc(/N=N/c4ccc(C)c(Cl)c4)cc3c2=O)c1
InChIInChI=1S/C28H21ClN4O2/c1-18-11-12-21(16-25(18)29)32-31-20-13-14-26-24(15-20)28(34)33(22-9-6-10-23(17-22)35-2)27(30-26)19-7-4-3-5-8-19/h3-17H,1-2H3/b32-31+
InChIKeyNBXFJLRKSCQPHF-QNEJGDQOSA-N
MW480.96 g/mol
LogP7.44
Rot. Bonds5

About 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(3-methoxyphenyl)-2-phenylquinazolin-4-one

6-[(3-chloro-4-methylphenyl)diazenyl]-3-(3-methoxyphenyl)-2-phenylquinazolin-4-one (PubChem CID 169408693) has the molecular formula C28H21ClN4O2 and a molecular weight of 480.96 g/mol. Its IUPAC name is 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(3-methoxyphenyl)-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name6-[(3-chloro-4-methylphenyl)diazenyl]-3-(3-methoxyphenyl)-2-phenylquinazolin-4-one
PubChem CID169408693
Molecular FormulaC28H21ClN4O2
Molecular Weight480.96 g/mol
Exact Mass480.14
IUPAC Name6-[(3-chloro-4-methylphenyl)diazenyl]-3-(3-methoxyphenyl)-2-phenylquinazolin-4-one
SMILESCOc1cccc(-n2c(-c3ccccc3)nc3ccc(/N=N/c4ccc(C)c(Cl)c4)cc3c2=O)c1
InChIInChI=1S/C28H21ClN4O2/c1-18-11-12-21(16-25(18)29)32-31-20-13-14-26-24(15-20)28(34)33(22-9-6-10-23(17-22)35-2)27(30-26)19-7-4-3-5-8-19/h3-17H,1-2H3/b32-31+
InChIKeyNBXFJLRKSCQPHF-QNEJGDQOSA-N
XLogP7.44
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.96
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(3-methoxyphenyl)-2-phenylquinazolin-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-[(3-chloro-4-methylphenyl)diazenyl]-3-(3-methoxyphenyl)-2-phenylquinazolin-4-one?
The IUPAC name of 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(3-methoxyphenyl)-2-phenylquinazolin-4-one (CID 169408693) is 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(3-methoxyphenyl)-2-phenylquinazolin-4-one.
What is the SMILES notation for 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(3-methoxyphenyl)-2-phenylquinazolin-4-one?
The canonical SMILES for 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(3-methoxyphenyl)-2-phenylquinazolin-4-one is COc1cccc(-n2c(-c3ccccc3)nc3ccc(/N=N/c4ccc(C)c(Cl)c4)cc3c2=O)c1.
What is the InChIKey of 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(3-methoxyphenyl)-2-phenylquinazolin-4-one?
The InChIKey is NBXFJLRKSCQPHF-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H21ClN4O2/c1-18-11-12-21(16-25(18)29)32-31-20-13-14-26-24(15-20)28(34)33(22-9-6-10-23(17-22)35-2)27(30-26)19-7-4-3-5-8-19/h3-17H,1-2H3/b32-31+.
What are the key properties of 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(3-methoxyphenyl)-2-phenylquinazolin-4-one?
6-[(3-chloro-4-methylphenyl)diazenyl]-3-(3-methoxyphenyl)-2-phenylquinazolin-4-one has a molecular weight of 480.96 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(3-methoxyphenyl)-2-phenylquinazolin-4-one is sourced from PubChem (CID 169408693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).