methyl 4-(2-chlorophenyl)-5-cyano-2-ethyl-6-methyl-1,4-dihydropyridine-3-carboxylate

C17H17ClN2O2 — CID 46914310

IUPACmethyl 4-(2-chlorophenyl)-5-cyano-2-ethyl-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
InChIInChI=1S/C17H17ClN2O2/c1-4-14-16(17(21)22-3)15(12(9-19)10(2)20-14)11-7-5-6-8-13(11)18/h5-8,15,20H,4H2,1-3H3
InChIKeyWGYWGUJYBDLPRA-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.66
Rot. Bonds3

About methyl 4-(2-chlorophenyl)-5-cyano-2-ethyl-6-methyl-1,4-dihydropyridine-3-carboxylate

methyl 4-(2-chlorophenyl)-5-cyano-2-ethyl-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 46914310) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-5-cyano-2-ethyl-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-5-cyano-2-ethyl-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID46914310
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Namemethyl 4-(2-chlorophenyl)-5-cyano-2-ethyl-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
InChIInChI=1S/C17H17ClN2O2/c1-4-14-16(17(21)22-3)15(12(9-19)10(2)20-14)11-7-5-6-8-13(11)18/h5-8,15,20H,4H2,1-3H3
InChIKeyWGYWGUJYBDLPRA-UHFFFAOYSA-N
XLogP3.66
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Amlodipine
CID 2162
Levamlodipine
CID 9822750
Dimethyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 737062
Dimethyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704258
Diethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 285815
3,5-Dimethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3378865
Diethyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 985433
Dimethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 614304
Dimethyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 985741
3,5-Bis(prop-2-en-1-yl) 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3139745
3,5-Bis(prop-2-en-1-yl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4107432
Diethyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 285821

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-5-cyano-2-ethyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-5-cyano-2-ethyl-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 46914310) is methyl 4-(2-chlorophenyl)-5-cyano-2-ethyl-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-5-cyano-2-ethyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-5-cyano-2-ethyl-6-methyl-1,4-dihydropyridine-3-carboxylate is CCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1.
What is the InChIKey of methyl 4-(2-chlorophenyl)-5-cyano-2-ethyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is WGYWGUJYBDLPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-4-14-16(17(21)22-3)15(12(9-19)10(2)20-14)11-7-5-6-8-13(11)18/h5-8,15,20H,4H2,1-3H3.
What are the key properties of methyl 4-(2-chlorophenyl)-5-cyano-2-ethyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
methyl 4-(2-chlorophenyl)-5-cyano-2-ethyl-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 316.79 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-5-cyano-2-ethyl-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 46914310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).