4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C19H18N2O4 — CID 67868116

IUPAC4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC(C#N)=Cc1ccccc1C1C(C(=O)O)=C(C)NC(C)=C1C(=O)O
InChIInChI=1S/C19H18N2O4/c1-10(9-20)8-13-6-4-5-7-14(13)17-15(18(22)23)11(2)21-12(3)16(17)19(24)25/h4-8,17,21H,1-3H3,(H,22,23)(H,24,25)
InChIKeyIHPJPJKRQPJQCW-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.02
Rot. Bonds4

About 4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 67868116) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID67868116
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC(C#N)=Cc1ccccc1C1C(C(=O)O)=C(C)NC(C)=C1C(=O)O
InChIInChI=1S/C19H18N2O4/c1-10(9-20)8-13-6-4-5-7-14(13)17-15(18(22)23)11(2)21-12(3)16(17)19(24)25/h4-8,17,21H,1-3H3,(H,22,23)(H,24,25)
InChIKeyIHPJPJKRQPJQCW-UHFFFAOYSA-N
XLogP3.02
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid
CID 67904955
4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 70339062
2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 23038910
2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 21422156
4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70457655
(4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 134099817
4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19811908
diethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67905028
4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18614421
4-(2-butoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 173370763
(Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile
CID 101360500
2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid
CID 79885899

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 67868116) is 4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC(C#N)=Cc1ccccc1C1C(C(=O)O)=C(C)NC(C)=C1C(=O)O.
What is the InChIKey of 4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is IHPJPJKRQPJQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-10(9-20)8-13-6-4-5-7-14(13)17-15(18(22)23)11(2)21-12(3)16(17)19(24)25/h4-8,17,21H,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 67868116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).