4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid

C18H19NO6 — CID 19176749

IUPAC4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H19NO6/c1-9-13(17(22)24-3)15(14(10(2)19-9)18(23)25-4)11-5-7-12(8-6-11)16(20)21/h5-8,15,19H,1-4H3,(H,20,21)
InChIKeyANGJPNWCWFRLPW-UHFFFAOYSA-N
MW345.35 g/mol
LogP1.97
Rot. Bonds4

About 4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid

4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid (PubChem CID 19176749) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
PubChem CID19176749
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H19NO6/c1-9-13(17(22)24-3)15(14(10(2)19-9)18(23)25-4)11-5-7-12(8-6-11)16(20)21/h5-8,15,19H,1-4H3,(H,20,21)
InChIKeyANGJPNWCWFRLPW-UHFFFAOYSA-N
XLogP1.97
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46914021
dimethyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 59581798
dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 51056928
3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10520258
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 19856728
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
4-(3-fluorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 11722627
2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19100057
dimethyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11645365

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid?
The IUPAC name of 4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid (CID 19176749) is 4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid?
The InChIKey is ANGJPNWCWFRLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-9-13(17(22)24-3)15(14(10(2)19-9)18(23)25-4)11-5-7-12(8-6-11)16(20)21/h5-8,15,19H,1-4H3,(H,20,21).
What are the key properties of 4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid?
4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid has a molecular weight of 345.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid is sourced from PubChem (CID 19176749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).