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

C36H34N4O5 — CID 42716681

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

(E)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide (PubChem CID 42716681) has the molecular formula C36H34N4O5 and a molecular weight of 602.69 g/mol. Its IUPAC name is (E)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
• PubChem CID: 42716681
• Molecular Formula: C36H34N4O5
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.25
• IUPAC Name: (E)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
• SMILES: CCOc1ccc(-n2c(C(CC)N(CCc3ccccc3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C36H34N4O5/c1-3-33(35-37-32-13-9-8-12-31(32)36(42)39(35)28-19-21-30(22-20-28)45-4-2)38(25-24-26-10-6-5-7-11-26)34(41)23-16-27-14-17-29(18-15-27)40(43)44/h5-23,33H,3-4,24-25H2,1-2H3/b23-16+
• InChIKey: ZTZOKUTYRAJDDP-XQNSMLJCSA-N
• XLogP: 6.93
• TPSA: 107.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide?

The IUPAC name of (E)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide (CID 42716681) is (E)-N-[1-[3-(4-ethoxyphenyl)-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-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide?

The canonical SMILES for (E)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide is CCOc1ccc(-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-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide?

The InChIKey is ZTZOKUTYRAJDDP-XQNSMLJCSA-N. The full InChI is InChI=1S/C36H34N4O5/c1-3-33(35-37-32-13-9-8-12-31(32)36(42)39(35)28-19-21-30(22-20-28)45-4-2)38(25-24-26-10-6-5-7-11-26)34(41)23-16-27-14-17-29(18-15-27)40(43)44/h5-23,33H,3-4,24-25H2,1-2H3/b23-16+.

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

(E)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 602.69 g/mol, XLogP of 6.93, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 42716681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).