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

C18H17NO6 — CID 54403362

IUPAC4-[2-(2-carboxyethenyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2ccccc2C=CC(=O)O)C1C(=O)O
InChIInChI=1S/C18H17NO6/c1-9-14(17(22)23)16(15(18(24)25)10(2)19-9)12-6-4-3-5-11(12)7-8-13(20)21/h3-8,14,16H,1-2H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyVOZPTLXXLKEGAE-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.40
Rot. Bonds5

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

4-[2-(2-carboxyethenyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 54403362) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 4-[2-(2-carboxyethenyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-(2-carboxyethenyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID54403362
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name4-[2-(2-carboxyethenyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2ccccc2C=CC(=O)O)C1C(=O)O
InChIInChI=1S/C18H17NO6/c1-9-14(17(22)23)16(15(18(24)25)10(2)19-9)12-6-4-3-5-11(12)7-8-13(20)21/h3-8,14,16H,1-2H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyVOZPTLXXLKEGAE-UHFFFAOYSA-N
XLogP2.40
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-carboxyethenyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[2-(2-carboxyethenyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid (CID 54403362) is 4-[2-(2-carboxyethenyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[2-(2-carboxyethenyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[2-(2-carboxyethenyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2ccccc2C=CC(=O)O)C1C(=O)O.
What is the InChIKey of 4-[2-(2-carboxyethenyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is VOZPTLXXLKEGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-9-14(17(22)23)16(15(18(24)25)10(2)19-9)12-6-4-3-5-11(12)7-8-13(20)21/h3-8,14,16H,1-2H3,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 4-[2-(2-carboxyethenyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?
4-[2-(2-carboxyethenyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-carboxyethenyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 54403362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).