3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid

C24H21NO4 — CID 54057914

IUPAC3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid
SMILESCCOC(=O)C1C(C)=NC(c2ccccc2)=C(C(=O)O)C1C#Cc1ccccc1
InChIInChI=1S/C24H21NO4/c1-3-29-24(28)20-16(2)25-22(18-12-8-5-9-13-18)21(23(26)27)19(20)15-14-17-10-6-4-7-11-17/h4-13,19-20H,3H2,1-2H3,(H,26,27)
InChIKeyLXOONHIAQDNNQR-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.80
Rot. Bonds4

About 3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid

3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid (PubChem CID 54057914) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid
PubChem CID54057914
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid
SMILESCCOC(=O)C1C(C)=NC(c2ccccc2)=C(C(=O)O)C1C#Cc1ccccc1
InChIInChI=1S/C24H21NO4/c1-3-29-24(28)20-16(2)25-22(18-12-8-5-9-13-18)21(23(26)27)19(20)15-14-17-10-6-4-7-11-17/h4-13,19-20H,3H2,1-2H3,(H,26,27)
InChIKeyLXOONHIAQDNNQR-UHFFFAOYSA-N
XLogP3.80
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid?
The IUPAC name of 3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid (CID 54057914) is 3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid is CCOC(=O)C1C(C)=NC(c2ccccc2)=C(C(=O)O)C1C#Cc1ccccc1.
What is the InChIKey of 3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid?
The InChIKey is LXOONHIAQDNNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c1-3-29-24(28)20-16(2)25-22(18-12-8-5-9-13-18)21(23(26)27)19(20)15-14-17-10-6-4-7-11-17/h4-13,19-20H,3H2,1-2H3,(H,26,27).
What are the key properties of 3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid?
3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 54057914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).