5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C31H27ClN2O4 — CID 70120843

IUPAC5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCC#N)C(c2cccc(Cl)c2)C(C(=O)OC(c2ccccc2)c2ccccc2)=C(C)N1
InChIInChI=1S/C31H27ClN2O4/c1-20-26(30(35)37-18-10-17-33)28(24-15-9-16-25(32)19-24)27(21(2)34-20)31(36)38-29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-9,11-16,19,28-29,34H,10,18H2,1-2H3
InChIKeyNMTMVVHQUADYGF-UHFFFAOYSA-N
MW527.02 g/mol
LogP6.36
Rot. Bonds8

About 5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70120843) has the molecular formula C31H27ClN2O4 and a molecular weight of 527.02 g/mol. Its IUPAC name is 5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70120843
Molecular FormulaC31H27ClN2O4
Molecular Weight527.02 g/mol
Exact Mass526.17
IUPAC Name5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCC#N)C(c2cccc(Cl)c2)C(C(=O)OC(c2ccccc2)c2ccccc2)=C(C)N1
InChIInChI=1S/C31H27ClN2O4/c1-20-26(30(35)37-18-10-17-33)28(24-15-9-16-25(32)19-24)27(21(2)34-20)31(36)38-29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-9,11-16,19,28-29,34H,10,18H2,1-2H3
InChIKeyNMTMVVHQUADYGF-UHFFFAOYSA-N
XLogP6.36
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-O-(2-cyanoethyl) 3-O-(4,4-diphenylbutyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70119641
5-benzhydryloxycarbonyl-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 58913030
5-O-(2-cyanoethyl) 3-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-(2-hydroxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70121026
5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 174407323
2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 18318259
2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 70156853
5-(2-cyanoethoxycarbonyl)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 151340647
3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19734465
3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 70118629
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 58913049
5-O-benzyl 3-O-(2-cyanoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70514988
3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10432659

Frequently Asked Questions

What is the IUPAC name of 5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70120843) is 5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCC#N)C(c2cccc(Cl)c2)C(C(=O)OC(c2ccccc2)c2ccccc2)=C(C)N1.
What is the InChIKey of 5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NMTMVVHQUADYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O4/c1-20-26(30(35)37-18-10-17-33)28(24-15-9-16-25(32)19-24)27(21(2)34-20)31(36)38-29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-9,11-16,19,28-29,34H,10,18H2,1-2H3.
What are the key properties of 5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 527.02 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70120843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).