4-(3,4-dichlorophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid

C22H17Cl2NO4 — CID 70687954

IUPAC4-(3,4-dichlorophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESO=C(O)C1=CNC=C(C(=O)OC/C=C/c2ccccc2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H17Cl2NO4/c23-18-9-8-15(11-19(18)24)20-16(21(26)27)12-25-13-17(20)22(28)29-10-4-7-14-5-2-1-3-6-14/h1-9,11-13,20,25H,10H2,(H,26,27)/b7-4+
InChIKeyHMRRVXVOLFRPCV-QPJJXVBHSA-N
MW430.29 g/mol
LogP4.79
Rot. Bonds6

About 4-(3,4-dichlorophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid

4-(3,4-dichlorophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70687954) has the molecular formula C22H17Cl2NO4 and a molecular weight of 430.29 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID70687954
Molecular FormulaC22H17Cl2NO4
Molecular Weight430.29 g/mol
Exact Mass429.05
IUPAC Name4-(3,4-dichlorophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESO=C(O)C1=CNC=C(C(=O)OC/C=C/c2ccccc2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H17Cl2NO4/c23-18-9-8-15(11-19(18)24)20-16(21(26)27)12-25-13-17(20)22(28)29-10-4-7-14-5-2-1-3-6-14/h1-9,11-13,20,25H,10H2,(H,26,27)/b7-4+
InChIKeyHMRRVXVOLFRPCV-QPJJXVBHSA-N
XLogP4.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl 4-(3,4-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 607323
3,5-Bis(prop-2-en-1-yl) 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 5075000
Diethyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 982640
Felodipine Impurity 31
CID 4315934
4-(3-chlorophenyl)-2,6-dimethyl-5-[(E)-2-methyl-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949257
4-(3-chlorophenyl)-5-[(E)-3-(4-chlorophenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949275
4-(3-chlorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949278
4-(3-chlorophenyl)-6-ethyl-2-methyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949283
4-(3-chlorophenyl)-5-[(E)-3-cyclohexylprop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 44407404
4-(3,5-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 70681570
4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 70681571
Dimethyl 1-(4-chlorobenzyl)-4-(3,4-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4202126

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3,4-dichlorophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid (CID 70687954) is 4-(3,4-dichlorophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3,4-dichlorophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid is O=C(O)C1=CNC=C(C(=O)OC/C=C/c2ccccc2)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is HMRRVXVOLFRPCV-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H17Cl2NO4/c23-18-9-8-15(11-19(18)24)20-16(21(26)27)12-25-13-17(20)22(28)29-10-4-7-14-5-2-1-3-6-14/h1-9,11-13,20,25H,10H2,(H,26,27)/b7-4+.
What are the key properties of 4-(3,4-dichlorophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
4-(3,4-dichlorophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 430.29 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70687954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).