3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one

C23H16ClN3O3 — CID 2958531

IUPAC3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
SMILESCc1ccc(C=Cc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H16ClN3O3/c1-15-6-8-16(9-7-15)10-13-22-25-19-5-3-2-4-18(19)23(28)26(22)20-12-11-17(24)14-21(20)27(29)30/h2-14H,1H3
InChIKeyMQHGIADHLMAERO-UHFFFAOYSA-N
MW417.85 g/mol
LogP5.43
Rot. Bonds4

About 3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one

3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one (PubChem CID 2958531) has the molecular formula C23H16ClN3O3 and a molecular weight of 417.85 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
PubChem CID2958531
Molecular FormulaC23H16ClN3O3
Molecular Weight417.85 g/mol
Exact Mass417.09
IUPAC Name3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
SMILESCc1ccc(C=Cc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H16ClN3O3/c1-15-6-8-16(9-7-15)10-13-22-25-19-5-3-2-4-18(19)23(28)26(22)20-12-11-17(24)14-21(20)27(29)30/h2-14H,1H3
InChIKeyMQHGIADHLMAERO-UHFFFAOYSA-N
XLogP5.43
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.85
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-2-methylphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 20966750
3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 6238759
2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one
CID 2876177
3-(2,4-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethenyl]quinazolin-4-one
CID 3756781
3-(4-chloro-2-nitrophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 4921532
3-(4-chloro-2-nitrophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 6230827
3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 2870120
3-(2-fluorophenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 15994969
3-(4-chloro-2-nitrophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 4977003
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566
3-(5-chloro-2-methoxyphenyl)-2-[(Z)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
CID 20966914
3-[2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 15217168

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one (CID 2958531) is 3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one is Cc1ccc(C=Cc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one?
The InChIKey is MQHGIADHLMAERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O3/c1-15-6-8-16(9-7-15)10-13-22-25-19-5-3-2-4-18(19)23(28)26(22)20-12-11-17(24)14-21(20)27(29)30/h2-14H,1H3.
What are the key properties of 3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one?
3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one has a molecular weight of 417.85 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 2958531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).