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

C24H21Cl2NO4 — CID 22949275

IUPAC4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)OC/C=C/c2ccc(Cl)cc2)=C(C)N1
InChIInChI=1S/C24H21Cl2NO4/c1-14-20(23(28)29)22(17-6-3-7-19(26)13-17)21(15(2)27-14)24(30)31-12-4-5-16-8-10-18(25)11-9-16/h3-11,13,22,27H,12H2,1-2H3,(H,28,29)/b5-4+
InChIKeyZXJXISOPYRCUDU-SNAWJCMRSA-N
MW458.34 g/mol
LogP5.57
Rot. Bonds6

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

4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 22949275) has the molecular formula C24H21Cl2NO4 and a molecular weight of 458.34 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID22949275
Molecular FormulaC24H21Cl2NO4
Molecular Weight458.34 g/mol
Exact Mass457.08
IUPAC Name4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)OC/C=C/c2ccc(Cl)cc2)=C(C)N1
InChIInChI=1S/C24H21Cl2NO4/c1-14-20(23(28)29)22(17-6-3-7-19(26)13-17)21(15(2)27-14)24(30)31-12-4-5-16-8-10-18(25)11-9-16/h3-11,13,22,27H,12H2,1-2H3,(H,28,29)/b5-4+
InChIKeyZXJXISOPYRCUDU-SNAWJCMRSA-N
XLogP5.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.34
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (CID 22949275) is 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)OC/C=C/c2ccc(Cl)cc2)=C(C)N1.
What is the InChIKey of 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is ZXJXISOPYRCUDU-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H21Cl2NO4/c1-14-20(23(28)29)22(17-6-3-7-19(26)13-17)21(15(2)27-14)24(30)31-12-4-5-16-8-10-18(25)11-9-16/h3-11,13,22,27H,12H2,1-2H3,(H,28,29)/b5-4+.
What are the key properties of 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 458.34 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 22949275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).