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

C18H19ClN2O2 — CID 46914311

IUPACmethyl 4-(2-chlorophenyl)-5-cyano-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
InChIInChI=1S/C18H19ClN2O2/c1-4-7-15-17(18(22)23-3)16(13(10-20)11(2)21-15)12-8-5-6-9-14(12)19/h5-6,8-9,16,21H,4,7H2,1-3H3
InChIKeyRNQOQGINTAOCKX-UHFFFAOYSA-N
MW330.82 g/mol
LogP4.05
Rot. Bonds4

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

methyl 4-(2-chlorophenyl)-5-cyano-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 46914311) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-5-cyano-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-5-cyano-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
PubChem CID46914311
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC Namemethyl 4-(2-chlorophenyl)-5-cyano-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
InChIInChI=1S/C18H19ClN2O2/c1-4-7-15-17(18(22)23-3)16(13(10-20)11(2)21-15)12-8-5-6-9-14(12)19/h5-6,8-9,16,21H,4,7H2,1-3H3
InChIKeyRNQOQGINTAOCKX-UHFFFAOYSA-N
XLogP4.05
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
Ethyl 4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2848123
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
Dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726133
3,5-Dimethyl 4-(2,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 982608

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-5-cyano-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-5-cyano-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate (CID 46914311) is methyl 4-(2-chlorophenyl)-5-cyano-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-5-cyano-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-5-cyano-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate is CCCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1.
What is the InChIKey of methyl 4-(2-chlorophenyl)-5-cyano-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is RNQOQGINTAOCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c1-4-7-15-17(18(22)23-3)16(13(10-20)11(2)21-15)12-8-5-6-9-14(12)19/h5-6,8-9,16,21H,4,7H2,1-3H3.
What are the key properties of methyl 4-(2-chlorophenyl)-5-cyano-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate?
methyl 4-(2-chlorophenyl)-5-cyano-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 330.82 g/mol, XLogP of 4.05, 4 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-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 46914311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).