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

C37H35ClN2O4 — CID 3622711

IUPACethyl 4-(2-chlorophenyl)-1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NC(Cc3ccccc3)c3ccccc3)c2)C(=O)CC1c1ccccc1Cl
InChIInChI=1S/C37H35ClN2O4/c1-3-44-37(43)35-25(2)40(34(41)23-31(35)30-19-10-11-20-32(30)38)24-27-15-12-18-29(21-27)36(42)39-33(28-16-8-5-9-17-28)22-26-13-6-4-7-14-26/h4-21,31,33H,3,22-24H2,1-2H3,(H,39,42)
InChIKeyGJFWGSIWKMYKGQ-UHFFFAOYSA-N
MW607.15 g/mol
LogP7.41
Rot. Bonds10

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

ethyl 4-(2-chlorophenyl)-1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 3622711) has the molecular formula C37H35ClN2O4 and a molecular weight of 607.15 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID3622711
Molecular FormulaC37H35ClN2O4
Molecular Weight607.15 g/mol
Exact Mass606.23
IUPAC Nameethyl 4-(2-chlorophenyl)-1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NC(Cc3ccccc3)c3ccccc3)c2)C(=O)CC1c1ccccc1Cl
InChIInChI=1S/C37H35ClN2O4/c1-3-44-37(43)35-25(2)40(34(41)23-31(35)30-19-10-11-20-32(30)38)24-27-15-12-18-29(21-27)36(42)39-33(28-16-8-5-9-17-28)22-26-13-6-4-7-14-26/h4-21,31,33H,3,22-24H2,1-2H3,(H,39,42)
InChIKeyGJFWGSIWKMYKGQ-UHFFFAOYSA-N
XLogP7.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.15
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-chlorophenyl)-6-methyl-2-oxo-1-[[3-(propan-2-ylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 42761203
ethyl 1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42662701
ethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3963991
ethyl 1-[[3-(benzhydrylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4567770
ethyl 1-[2-(benzhydrylamino)-2-oxoethyl]-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5025158
ethyl 4-(2-chlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4209322
ethyl 1-[[4-(benzhydrylcarbamoyl)phenyl]methyl]-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4018215
ethyl 1-[2-(1,2-diphenylethylamino)-2-oxoethyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3916593
ethyl 4-(2-chlorophenyl)-1-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4535044
ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761171
propan-2-yl 4-(2-chlorophenyl)-6-methyl-1-[(3-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049396
ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4317880

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 3622711) is ethyl 4-(2-chlorophenyl)-1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NC(Cc3ccccc3)c3ccccc3)c2)C(=O)CC1c1ccccc1Cl.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is GJFWGSIWKMYKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN2O4/c1-3-44-37(43)35-25(2)40(34(41)23-31(35)30-19-10-11-20-32(30)38)24-27-15-12-18-29(21-27)36(42)39-33(28-16-8-5-9-17-28)22-26-13-6-4-7-14-26/h4-21,31,33H,3,22-24H2,1-2H3,(H,39,42).
What are the key properties of ethyl 4-(2-chlorophenyl)-1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 4-(2-chlorophenyl)-1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 607.15 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 3622711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).