(E)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide

C36H34N4O4 — CID 42723540

About (E)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide

(E)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide (PubChem CID 42723540) has the molecular formula C36H34N4O4 and a molecular weight of 586.69 g/mol. Its IUPAC name is (E)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
• PubChem CID: 42723540
• Molecular Formula: C36H34N4O4
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.26
• IUPAC Name: (E)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
• SMILES: CCc1ccc(-n2c(C(CC)N(CCc3ccccc3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C36H34N4O4/c1-3-26-14-19-29(20-15-26)39-35(37-32-13-9-8-12-31(32)36(39)42)33(4-2)38(25-24-27-10-6-5-7-11-27)34(41)23-18-28-16-21-30(22-17-28)40(43)44/h5-23,33H,3-4,24-25H2,1-2H3/b23-18+
• InChIKey: DHSGQPFFFRJMRR-PTGBLXJZSA-N
• XLogP: 7.09
• TPSA: 98.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide?

The IUPAC name of (E)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide (CID 42723540) is (E)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide?

The canonical SMILES for (E)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide is CCc1ccc(-n2c(C(CC)N(CCc3ccccc3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1.

What is the InChIKey of (E)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide?

The InChIKey is DHSGQPFFFRJMRR-PTGBLXJZSA-N. The full InChI is InChI=1S/C36H34N4O4/c1-3-26-14-19-29(20-15-26)39-35(37-32-13-9-8-12-31(32)36(39)42)33(4-2)38(25-24-27-10-6-5-7-11-27)34(41)23-18-28-16-21-30(22-17-28)40(43)44/h5-23,33H,3-4,24-25H2,1-2H3/b23-18+.

What are the key properties of (E)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide?

(E)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 586.69 g/mol, XLogP of 7.09, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 42723540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).