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

C19H21ClN2O2 — CID 46914313

IUPACmethyl 2-butyl-4-(2-chlorophenyl)-5-cyano-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
InChIInChI=1S/C19H21ClN2O2/c1-4-5-10-16-18(19(23)24-3)17(14(11-21)12(2)22-16)13-8-6-7-9-15(13)20/h6-9,17,22H,4-5,10H2,1-3H3
InChIKeyBUUOLGKPFRELSS-UHFFFAOYSA-N
MW344.84 g/mol
LogP4.44
Rot. Bonds5

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

methyl 2-butyl-4-(2-chlorophenyl)-5-cyano-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 46914313) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is methyl 2-butyl-4-(2-chlorophenyl)-5-cyano-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-4-(2-chlorophenyl)-5-cyano-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID46914313
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Namemethyl 2-butyl-4-(2-chlorophenyl)-5-cyano-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
InChIInChI=1S/C19H21ClN2O2/c1-4-5-10-16-18(19(23)24-3)17(14(11-21)12(2)22-16)13-8-6-7-9-15(13)20/h6-9,17,22H,4-5,10H2,1-3H3
InChIKeyBUUOLGKPFRELSS-UHFFFAOYSA-N
XLogP4.44
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 54.44
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
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
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
Diethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1047138
Methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 11558794
Methyl 4-(2-chlorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 20248265

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-4-(2-chlorophenyl)-5-cyano-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 2-butyl-4-(2-chlorophenyl)-5-cyano-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 46914313) is methyl 2-butyl-4-(2-chlorophenyl)-5-cyano-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 2-butyl-4-(2-chlorophenyl)-5-cyano-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 2-butyl-4-(2-chlorophenyl)-5-cyano-6-methyl-1,4-dihydropyridine-3-carboxylate is CCCCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1.
What is the InChIKey of methyl 2-butyl-4-(2-chlorophenyl)-5-cyano-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is BUUOLGKPFRELSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-4-5-10-16-18(19(23)24-3)17(14(11-21)12(2)22-16)13-8-6-7-9-15(13)20/h6-9,17,22H,4-5,10H2,1-3H3.
What are the key properties of methyl 2-butyl-4-(2-chlorophenyl)-5-cyano-6-methyl-1,4-dihydropyridine-3-carboxylate?
methyl 2-butyl-4-(2-chlorophenyl)-5-cyano-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 344.84 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-4-(2-chlorophenyl)-5-cyano-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 46914313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).