(E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide

C31H32ClN3O2 — CID 42717440

About (E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide

(E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide (PubChem CID 42717440) has the molecular formula C31H32ClN3O2 and a molecular weight of 514.07 g/mol. Its IUPAC name is (E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide
• PubChem CID: 42717440
• Molecular Formula: C31H32ClN3O2
• Molecular Weight: 514.07 g/mol
• Exact Mass: 513.22
• IUPAC Name: (E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide
• SMILES: CCCCCCN(C(=O)/C=C/c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
• InChI: InChI=1S/C31H32ClN3O2/c1-3-4-5-11-21-34(29(36)20-19-24-13-7-6-8-14-24)23(2)30-33-28-18-10-9-17-27(28)31(37)35(30)26-16-12-15-25(32)22-26/h6-10,12-20,22-23H,3-5,11,21H2,1-2H3/b20-19+
• InChIKey: JUUZATMDOYPGID-FMQUCBEESA-N
• XLogP: 7.22
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.07
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide (CID 42717440) is (E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide is CCCCCCN(C(=O)/C=C/c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1.

What is the InChIKey of (E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide?

The InChIKey is JUUZATMDOYPGID-FMQUCBEESA-N. The full InChI is InChI=1S/C31H32ClN3O2/c1-3-4-5-11-21-34(29(36)20-19-24-13-7-6-8-14-24)23(2)30-33-28-18-10-9-17-27(28)31(37)35(30)26-16-12-15-25(32)22-26/h6-10,12-20,22-23H,3-5,11,21H2,1-2H3/b20-19+.

What are the key properties of (E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide?

(E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide has a molecular weight of 514.07 g/mol, XLogP of 7.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide is sourced from PubChem (CID 42717440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).