methyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate

C16H18ClNO2 — CID 54563336

IUPACmethyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C)C1c1ccccc1Cl
InChIInChI=1S/C16H18ClNO2/c1-9-10(2)18-11(3)15(16(19)20-4)14(9)12-7-5-6-8-13(12)17/h5-9,14H,1-4H3
InChIKeyZSCHBVOJFMNXOM-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.98
Rot. Bonds2

About methyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate

methyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 54563336) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate
PubChem CID54563336
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Namemethyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C)C1c1ccccc1Cl
InChIInChI=1S/C16H18ClNO2/c1-9-10(2)18-11(3)15(16(19)20-4)14(9)12-7-5-6-8-13(12)17/h5-9,14H,1-4H3
InChIKeyZSCHBVOJFMNXOM-UHFFFAOYSA-N
XLogP3.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 74693773
4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid
CID 54058355
methyl 5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3303042
5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54211842
5-O-(2-bromoethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54282572
dimethyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78460235
5-O-methyl 3-O-(113C)methyl 2-methyl-6-(113C)methyl-4-(2-nitrophenyl)-(2,3,4,5,6-13C5)3,4-dihydropyridine-3,5-dicarboxylate
CID 123354601
methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90744280
(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile
CID 6956939
dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate
CID 139063258
methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 90988130
methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydropyridine-3-carboxylate
CID 54519829

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate (CID 54563336) is methyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate is COC(=O)C1=C(C)N=C(C)C(C)C1c1ccccc1Cl.
What is the InChIKey of methyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is ZSCHBVOJFMNXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-9-10(2)18-11(3)15(16(19)20-4)14(9)12-7-5-6-8-13(12)17/h5-9,14H,1-4H3.
What are the key properties of methyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate?
methyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 291.78 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 54563336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).