N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[(2Z)-2-methoxypenta-2,4-dienyl]-2-phenylbutanamide

C32H32ClN3O3 — CID 142218873

About N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[(2Z)-2-methoxypenta-2,4-dienyl]-2-phenylbutanamide

N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[(2Z)-2-methoxypenta-2,4-dienyl]-2-phenylbutanamide (PubChem CID 142218873) has the molecular formula C32H32ClN3O3 and a molecular weight of 542.08 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[(2Z)-2-methoxypenta-2,4-dienyl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[(2Z)-2-methoxypenta-2,4-dienyl]-2-phenylbutanamide
• PubChem CID: 142218873
• Molecular Formula: C32H32ClN3O3
• Molecular Weight: 542.08 g/mol
• Exact Mass: 541.21
• IUPAC Name: N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[(2Z)-2-methoxypenta-2,4-dienyl]-2-phenylbutanamide
• SMILES: C=C/C=C(/CN(C(=O)C(CC)c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)OC
• InChI: InChI=1S/C32H32ClN3O3/c1-5-12-26(39-4)21-35(31(37)27(6-2)23-13-8-7-9-14-23)22(3)30-34-29-16-11-10-15-28(29)32(38)36(30)25-19-17-24(33)18-20-25/h5,7-20,22,27H,1,6,21H2,2-4H3/b26-12-
• InChIKey: PYXCBPNNOOGGRT-ZRGSRPPYSA-N
• XLogP: 6.84
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.08
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[(2Z)-2-methoxypenta-2,4-dienyl]-2-phenylbutanamide?

The IUPAC name of N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[(2Z)-2-methoxypenta-2,4-dienyl]-2-phenylbutanamide (CID 142218873) is N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[(2Z)-2-methoxypenta-2,4-dienyl]-2-phenylbutanamide.

What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[(2Z)-2-methoxypenta-2,4-dienyl]-2-phenylbutanamide?

The canonical SMILES for N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[(2Z)-2-methoxypenta-2,4-dienyl]-2-phenylbutanamide is C=C/C=C(/CN(C(=O)C(CC)c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)OC.

What is the InChIKey of N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[(2Z)-2-methoxypenta-2,4-dienyl]-2-phenylbutanamide?

The InChIKey is PYXCBPNNOOGGRT-ZRGSRPPYSA-N. The full InChI is InChI=1S/C32H32ClN3O3/c1-5-12-26(39-4)21-35(31(37)27(6-2)23-13-8-7-9-14-23)22(3)30-34-29-16-11-10-15-28(29)32(38)36(30)25-19-17-24(33)18-20-25/h5,7-20,22,27H,1,6,21H2,2-4H3/b26-12-.

What are the key properties of N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[(2Z)-2-methoxypenta-2,4-dienyl]-2-phenylbutanamide?

N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[(2Z)-2-methoxypenta-2,4-dienyl]-2-phenylbutanamide has a molecular weight of 542.08 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[(2Z)-2-methoxypenta-2,4-dienyl]-2-phenylbutanamide is sourced from PubChem (CID 142218873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).