N-[1-[3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide

C33H30N2O3 — CID 3108035

About N-[1-[3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide

N-[1-[3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide (PubChem CID 3108035) has the molecular formula C33H30N2O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is N-[1-[3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide
• PubChem CID: 3108035
• Molecular Formula: C33H30N2O3
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.23
• IUPAC Name: N-[1-[3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide
• SMILES: COc1ccc(C=CC(=O)N2c3ccccc3C(N(C(=O)c3ccccc3)c3ccccc3)CC2C)cc1
• InChI: InChI=1S/C33H30N2O3/c1-24-23-31(35(27-13-7-4-8-14-27)33(37)26-11-5-3-6-12-26)29-15-9-10-16-30(29)34(24)32(36)22-19-25-17-20-28(38-2)21-18-25/h3-22,24,31H,23H2,1-2H3
• InChIKey: LOWAFRBNKVSZPI-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide?

The IUPAC name of N-[1-[3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide (CID 3108035) is N-[1-[3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide.

What is the SMILES notation for N-[1-[3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide?

The canonical SMILES for N-[1-[3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide is COc1ccc(C=CC(=O)N2c3ccccc3C(N(C(=O)c3ccccc3)c3ccccc3)CC2C)cc1.

What is the InChIKey of N-[1-[3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide?

The InChIKey is LOWAFRBNKVSZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O3/c1-24-23-31(35(27-13-7-4-8-14-27)33(37)26-11-5-3-6-12-26)29-15-9-10-16-30(29)34(24)32(36)22-19-25-17-20-28(38-2)21-18-25/h3-22,24,31H,23H2,1-2H3.

What are the key properties of N-[1-[3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide?

N-[1-[3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide has a molecular weight of 502.61 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide is sourced from PubChem (CID 3108035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).