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

C28H21ClN4O — CID 169408686

IUPAC6-[(3-chloro-4-methylphenyl)diazenyl]-3-(4-methylphenyl)-2-phenylquinazolin-4-one
SMILESCc1ccc(-n2c(-c3ccccc3)nc3ccc(/N=N/c4ccc(C)c(Cl)c4)cc3c2=O)cc1
InChIInChI=1S/C28H21ClN4O/c1-18-8-13-23(14-9-18)33-27(20-6-4-3-5-7-20)30-26-15-12-21(16-24(26)28(33)34)31-32-22-11-10-19(2)25(29)17-22/h3-17H,1-2H3/b32-31+
InChIKeySTLFJVNDQPCRQC-QNEJGDQOSA-N
MW464.96 g/mol
LogP7.74
Rot. Bonds4

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

6-[(3-chloro-4-methylphenyl)diazenyl]-3-(4-methylphenyl)-2-phenylquinazolin-4-one (PubChem CID 169408686) has the molecular formula C28H21ClN4O and a molecular weight of 464.96 g/mol. Its IUPAC name is 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(4-methylphenyl)-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name6-[(3-chloro-4-methylphenyl)diazenyl]-3-(4-methylphenyl)-2-phenylquinazolin-4-one
PubChem CID169408686
Molecular FormulaC28H21ClN4O
Molecular Weight464.96 g/mol
Exact Mass464.14
IUPAC Name6-[(3-chloro-4-methylphenyl)diazenyl]-3-(4-methylphenyl)-2-phenylquinazolin-4-one
SMILESCc1ccc(-n2c(-c3ccccc3)nc3ccc(/N=N/c4ccc(C)c(Cl)c4)cc3c2=O)cc1
InChIInChI=1S/C28H21ClN4O/c1-18-8-13-23(14-9-18)33-27(20-6-4-3-5-7-20)30-26-15-12-21(16-24(26)28(33)34)31-32-22-11-10-19(2)25(29)17-22/h3-17H,1-2H3/b32-31+
InChIKeySTLFJVNDQPCRQC-QNEJGDQOSA-N
XLogP7.74
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.96
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(4-methylphenyl)-2-phenylquinazolin-4-one?
The IUPAC name of 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(4-methylphenyl)-2-phenylquinazolin-4-one (CID 169408686) is 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(4-methylphenyl)-2-phenylquinazolin-4-one.
What is the SMILES notation for 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(4-methylphenyl)-2-phenylquinazolin-4-one?
The canonical SMILES for 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(4-methylphenyl)-2-phenylquinazolin-4-one is Cc1ccc(-n2c(-c3ccccc3)nc3ccc(/N=N/c4ccc(C)c(Cl)c4)cc3c2=O)cc1.
What is the InChIKey of 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(4-methylphenyl)-2-phenylquinazolin-4-one?
The InChIKey is STLFJVNDQPCRQC-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H21ClN4O/c1-18-8-13-23(14-9-18)33-27(20-6-4-3-5-7-20)30-26-15-12-21(16-24(26)28(33)34)31-32-22-11-10-19(2)25(29)17-22/h3-17H,1-2H3/b32-31+.
What are the key properties of 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(4-methylphenyl)-2-phenylquinazolin-4-one?
6-[(3-chloro-4-methylphenyl)diazenyl]-3-(4-methylphenyl)-2-phenylquinazolin-4-one has a molecular weight of 464.96 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-methylphenyl)diazenyl]-3-(4-methylphenyl)-2-phenylquinazolin-4-one is sourced from PubChem (CID 169408686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).