4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-6-(dimethoxymethyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid

C26H25Cl2NO6 — CID 44562331

IUPAC4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-6-(dimethoxymethyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(OC)C1=C(C(=O)OC/C=C/c2ccc(Cl)cc2)C(c2cccc(Cl)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C26H25Cl2NO6/c1-15-20(24(30)31)21(17-7-4-8-19(28)14-17)22(23(29-15)26(33-2)34-3)25(32)35-13-5-6-16-9-11-18(27)12-10-16/h4-12,14,21,26,29H,13H2,1-3H3,(H,30,31)/b6-5+
InChIKeyDHHBDJLDUWSXEL-AATRIKPKSA-N
MW518.39 g/mol
LogP5.17
Rot. Bonds9

About 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-6-(dimethoxymethyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid

4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-6-(dimethoxymethyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 44562331) has the molecular formula C26H25Cl2NO6 and a molecular weight of 518.39 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-6-(dimethoxymethyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-6-(dimethoxymethyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID44562331
Molecular FormulaC26H25Cl2NO6
Molecular Weight518.39 g/mol
Exact Mass517.11
IUPAC Name4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-6-(dimethoxymethyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(OC)C1=C(C(=O)OC/C=C/c2ccc(Cl)cc2)C(c2cccc(Cl)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C26H25Cl2NO6/c1-15-20(24(30)31)21(17-7-4-8-19(28)14-17)22(23(29-15)26(33-2)34-3)25(32)35-13-5-6-16-9-11-18(27)12-10-16/h4-12,14,21,26,29H,13H2,1-3H3,(H,30,31)/b6-5+
InChIKeyDHHBDJLDUWSXEL-AATRIKPKSA-N
XLogP5.17
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.39
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-6-(dimethoxymethyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-6-(dimethoxymethyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid (CID 44562331) is 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-6-(dimethoxymethyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-6-(dimethoxymethyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-6-(dimethoxymethyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid is COC(OC)C1=C(C(=O)OC/C=C/c2ccc(Cl)cc2)C(c2cccc(Cl)c2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-6-(dimethoxymethyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is DHHBDJLDUWSXEL-AATRIKPKSA-N. The full InChI is InChI=1S/C26H25Cl2NO6/c1-15-20(24(30)31)21(17-7-4-8-19(28)14-17)22(23(29-15)26(33-2)34-3)25(32)35-13-5-6-16-9-11-18(27)12-10-16/h4-12,14,21,26,29H,13H2,1-3H3,(H,30,31)/b6-5+.
What are the key properties of 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-6-(dimethoxymethyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid?
4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-6-(dimethoxymethyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 518.39 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-6-(dimethoxymethyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 44562331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).