2-(5-chloro-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one

C37H29ClN4O3 — CID 126299393

About 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126299393) has the molecular formula C37H29ClN4O3 and a molecular weight of 613.12 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126299393
• Molecular Formula: C37H29ClN4O3
• Molecular Weight: 613.12 g/mol
• Exact Mass: 612.19
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: Cc1cccc(COc2ccc(-n3c(C)cc(C=Nn4c(-c5cc6cc(Cl)ccc6o5)nc5ccccc5c4=O)c3C)cc2)c1
• InChI: InChI=1S/C37H29ClN4O3/c1-23-7-6-8-26(17-23)22-44-31-14-12-30(13-15-31)41-24(2)18-28(25(41)3)21-39-42-36(40-33-10-5-4-9-32(33)37(42)43)35-20-27-19-29(38)11-16-34(27)45-35/h4-21H,22H2,1-3H3
• InChIKey: HIHMFLLFGZDIRR-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 74.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.12
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126299393) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one is Cc1cccc(COc2ccc(-n3c(C)cc(C=Nn4c(-c5cc6cc(Cl)ccc6o5)nc5ccccc5c4=O)c3C)cc2)c1.

What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is HIHMFLLFGZDIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29ClN4O3/c1-23-7-6-8-26(17-23)22-44-31-14-12-30(13-15-31)41-24(2)18-28(25(41)3)21-39-42-36(40-33-10-5-4-9-32(33)37(42)43)35-20-27-19-29(38)11-16-34(27)45-35/h4-21H,22H2,1-3H3.

What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one?

2-(5-chloro-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 613.12 g/mol, XLogP of 8.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126299393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).