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

C17H17ClN2O3 — CID 46914314

IUPACmethyl 4-(2-chlorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
InChIInChI=1S/C17H17ClN2O3/c1-10-12(8-19)15(11-6-4-5-7-13(11)18)16(17(21)23-3)14(20-10)9-22-2/h4-7,15,20H,9H2,1-3H3
InChIKeyOLEMIRNFAJNPKY-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.90
Rot. Bonds4

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

methyl 4-(2-chlorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 46914314) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID46914314
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Namemethyl 4-(2-chlorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
InChIInChI=1S/C17H17ClN2O3/c1-10-12(8-19)15(11-6-4-5-7-13(11)18)16(17(21)23-3)14(20-10)9-22-2/h4-7,15,20H,9H2,1-3H3
InChIKeyOLEMIRNFAJNPKY-UHFFFAOYSA-N
XLogP2.90
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 46914314) is methyl 4-(2-chlorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is COCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1.
What is the InChIKey of methyl 4-(2-chlorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is OLEMIRNFAJNPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-10-12(8-19)15(11-6-4-5-7-13(11)18)16(17(21)23-3)14(20-10)9-22-2/h4-7,15,20H,9H2,1-3H3.
What are the key properties of methyl 4-(2-chlorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
methyl 4-(2-chlorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 332.79 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 46914314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).