ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C30H29ClN2O4 — CID 5025158

About ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 5025158) has the molecular formula C30H29ClN2O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 5025158
• Molecular Formula: C30H29ClN2O4
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.18
• IUPAC Name: ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)CC1c1ccccc1Cl
• InChI: InChI=1S/C30H29ClN2O4/c1-3-37-30(36)28-20(2)33(27(35)18-24(28)23-16-10-11-17-25(23)31)19-26(34)32-29(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-17,24,29H,3,18-19H2,1-2H3,(H,32,34)
• InChIKey: SFSILBJXNPTLGO-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 5025158) is ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)CC1c1ccccc1Cl.

What is the InChIKey of ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The InChIKey is SFSILBJXNPTLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O4/c1-3-37-30(36)28-20(2)33(27(35)18-24(28)23-16-10-11-17-25(23)31)19-26(34)32-29(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-17,24,29H,3,18-19H2,1-2H3,(H,32,34).

What are the key properties of ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 517.03 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 5025158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).