2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile

C24H19ClN4O — CID 3909191

About 2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile

2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile (PubChem CID 3909191) has the molecular formula C24H19ClN4O and a molecular weight of 414.90 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile
• PubChem CID: 3909191
• Molecular Formula: C24H19ClN4O
• Molecular Weight: 414.90 g/mol
• Exact Mass: 414.12
• IUPAC Name: 2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile
• SMILES: Cc1cc(C=C(C#N)c2cccc(Cl)c2)c(C)n1-n1c(C)nc2ccccc2c1=O
• InChI: InChI=1S/C24H19ClN4O/c1-15-11-19(12-20(14-26)18-7-6-8-21(25)13-18)16(2)28(15)29-17(3)27-23-10-5-4-9-22(23)24(29)30/h4-13H,1-3H3
• InChIKey: JWDMSYRTJZJLSB-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 63.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.90
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile?

The IUPAC name of 2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile (CID 3909191) is 2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile.

What is the SMILES notation for 2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile?

The canonical SMILES for 2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile is Cc1cc(C=C(C#N)c2cccc(Cl)c2)c(C)n1-n1c(C)nc2ccccc2c1=O.

What is the InChIKey of 2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile?

The InChIKey is JWDMSYRTJZJLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O/c1-15-11-19(12-20(14-26)18-7-6-8-21(25)13-18)16(2)28(15)29-17(3)27-23-10-5-4-9-22(23)24(29)30/h4-13H,1-3H3.

What are the key properties of 2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile?

2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile has a molecular weight of 414.90 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 3909191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).