4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide

C30H21N5O4 — CID 75539356

About 4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide

4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide (PubChem CID 75539356) has the molecular formula C30H21N5O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is 4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide
• PubChem CID: 75539356
• Molecular Formula: C30H21N5O4
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.16
• IUPAC Name: 4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide
• SMILES: Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(N2C(=O)/C(=C/c3ccco3)N=C2c2ccccc2)cc1
• InChI: InChI=1S/C30H21N5O4/c1-19-31-25-12-6-5-11-24(25)29(37)35(19)33-28(36)21-13-15-22(16-14-21)34-27(20-8-3-2-4-9-20)32-26(30(34)38)18-23-10-7-17-39-23/h2-18H,1H3,(H,33,36)/b26-18-
• InChIKey: LMPRRLZEJBTWJU-ITYLOYPMSA-N
• XLogP: 4.52
• TPSA: 109.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide?

The IUPAC name of 4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide (CID 75539356) is 4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide.

What is the SMILES notation for 4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide?

The canonical SMILES for 4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide is Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(N2C(=O)/C(=C/c3ccco3)N=C2c2ccccc2)cc1.

What is the InChIKey of 4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide?

The InChIKey is LMPRRLZEJBTWJU-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H21N5O4/c1-19-31-25-12-6-5-11-24(25)29(37)35(19)33-28(36)21-13-15-22(16-14-21)34-27(20-8-3-2-4-9-20)32-26(30(34)38)18-23-10-7-17-39-23/h2-18H,1H3,(H,33,36)/b26-18-.

What are the key properties of 4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide?

4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide has a molecular weight of 515.53 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-2-phenylimidazol-1-yl]-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide is sourced from PubChem (CID 75539356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).