4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid

C25H23Cl2NO6 — CID 91929878

IUPAC4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid
SMILESCOC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)C(c2ccc(Cl)c(Cl)c2)C(C(=O)O)C=N1
InChIInChI=1S/C25H23Cl2NO6/c1-32-25(33-2)22-21(24(31)34-12-6-9-15-7-4-3-5-8-15)20(17(14-28-22)23(29)30)16-10-11-18(26)19(27)13-16/h3-11,13-14,17,20,25H,12H2,1-2H3,(H,29,30)/b9-6+
InChIKeyWGXWXSSRJJNYKH-RMKNXTFCSA-N
MW504.37 g/mol
LogP4.99
Rot. Bonds9

About 4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid

4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 91929878) has the molecular formula C25H23Cl2NO6 and a molecular weight of 504.37 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid
PubChem CID91929878
Molecular FormulaC25H23Cl2NO6
Molecular Weight504.37 g/mol
Exact Mass503.09
IUPAC Name4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid
SMILESCOC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)C(c2ccc(Cl)c(Cl)c2)C(C(=O)O)C=N1
InChIInChI=1S/C25H23Cl2NO6/c1-32-25(33-2)22-21(24(31)34-12-6-9-15-7-4-3-5-8-15)20(17(14-28-22)23(29)30)16-10-11-18(26)19(27)13-16/h3-11,13-14,17,20,25H,12H2,1-2H3,(H,29,30)/b9-6+
InChIKeyWGXWXSSRJJNYKH-RMKNXTFCSA-N
XLogP4.99
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 44562330
CID 44562330
CID 70681571
CID 70681571
CID 44562331
CID 44562331
CID 53867277
CID 53867277
CID 53867278
CID 53867278
CID 78428957
CID 78428957
CID 53867279
CID 53867279
CID 54035495
CID 54035495
CID 54135778
CID 54135778
CID 54196043
CID 54196043
CID 54196044
CID 54196044
CID 53977414
CID 53977414

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid (CID 91929878) is 4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid is COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)C(c2ccc(Cl)c(Cl)c2)C(C(=O)O)C=N1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is WGXWXSSRJJNYKH-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H23Cl2NO6/c1-32-25(33-2)22-21(24(31)34-12-6-9-15-7-4-3-5-8-15)20(17(14-28-22)23(29)30)16-10-11-18(26)19(27)13-16/h3-11,13-14,17,20,25H,12H2,1-2H3,(H,29,30)/b9-6+.
What are the key properties of 4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid?
4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 504.37 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 91929878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).