2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid

C26H25NO4 — CID 91331303

IUPAC2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)OCC=Cc2ccccc2)C(C=Cc2ccccc2)C1C(=O)O
InChIInChI=1S/C26H25NO4/c1-18-23(25(28)29)22(16-15-21-12-7-4-8-13-21)24(19(2)27-18)26(30)31-17-9-14-20-10-5-3-6-11-20/h3-16,22-23H,17H2,1-2H3,(H,28,29)
InChIKeyHXQGBZXHQCLTLL-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.02
Rot. Bonds7

About 2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid

2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 91331303) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid
PubChem CID91331303
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)OCC=Cc2ccccc2)C(C=Cc2ccccc2)C1C(=O)O
InChIInChI=1S/C26H25NO4/c1-18-23(25(28)29)22(16-15-21-12-7-4-8-13-21)24(19(2)27-18)26(30)31-17-9-14-20-10-5-3-6-11-20/h3-16,22-23H,17H2,1-2H3,(H,28,29)
InChIKeyHXQGBZXHQCLTLL-UHFFFAOYSA-N
XLogP5.02
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid with MolForge

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Related Compounds

[(E)-3-phenylprop-2-enyl] 2-methylbenzoate
CID 15365126
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
diethyl 6-(furan-3-yl)-2-methyl-4-[(E)-2-phenylethenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91929477
4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid
CID 54558931
4-(4-chlorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949286
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-(4-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 155366636
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
3-phenylprop-2-enyl 2-(ethylamino)benzoate
CID 174405623
3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91200871
[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
CID 5372534

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid (CID 91331303) is 2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid is CC1=NC(C)=C(C(=O)OCC=Cc2ccccc2)C(C=Cc2ccccc2)C1C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is HXQGBZXHQCLTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-18-23(25(28)29)22(16-15-21-12-7-4-8-13-21)24(19(2)27-18)26(30)31-17-9-14-20-10-5-3-6-11-20/h3-16,22-23H,17H2,1-2H3,(H,28,29).
What are the key properties of 2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid?
2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 91331303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).