4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid

C18H16ClNO4 — CID 54058355

IUPAC4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid
SMILESCC#CC1=C(C(=O)OC)C(c2ccccc2Cl)C(C(=O)O)C(C)=N1
InChIInChI=1S/C18H16ClNO4/c1-4-7-13-16(18(23)24-3)15(11-8-5-6-9-12(11)19)14(17(21)22)10(2)20-13/h5-6,8-9,14-15H,1-3H3,(H,21,22)
InChIKeyLXWNUIWMJARHJO-UHFFFAOYSA-N
MW345.78 g/mol
LogP3.05
Rot. Bonds3

About 4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid

4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 54058355) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid
PubChem CID54058355
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid
SMILESCC#CC1=C(C(=O)OC)C(c2ccccc2Cl)C(C(=O)O)C(C)=N1
InChIInChI=1S/C18H16ClNO4/c1-4-7-13-16(18(23)24-3)15(11-8-5-6-9-12(11)19)14(17(21)22)10(2)20-13/h5-6,8-9,14-15H,1-3H3,(H,21,22)
InChIKeyLXWNUIWMJARHJO-UHFFFAOYSA-N
XLogP3.05
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate
CID 54563336
ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 74693773
5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54221998
methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3294477
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
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
(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile
CID 6956939
methyl 4-(2-chlorophenyl)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]carbamoyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate
CID 91396816
5-O-ethyl 3-O-methyl 6-[2-(carbamothioylamino)ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54080638
methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920900
dimethyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78460235
methyl (4S,7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6982274

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid (CID 54058355) is 4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid is CC#CC1=C(C(=O)OC)C(c2ccccc2Cl)C(C(=O)O)C(C)=N1.
What is the InChIKey of 4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is LXWNUIWMJARHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-4-7-13-16(18(23)24-3)15(11-8-5-6-9-12(11)19)14(17(21)22)10(2)20-13/h5-6,8-9,14-15H,1-3H3,(H,21,22).
What are the key properties of 4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid?
4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 345.78 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-5-methoxycarbonyl-2-methyl-6-prop-1-ynyl-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 54058355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).