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

C25H24ClNO4 — CID 22949283

IUPAC4-(3-chlorophenyl)-6-ethyl-2-methyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCCC1=C(C(=O)OC/C=C/c2ccccc2)C(c2cccc(Cl)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C25H24ClNO4/c1-3-20-23(25(30)31-14-8-11-17-9-5-4-6-10-17)22(18-12-7-13-19(26)15-18)21(24(28)29)16(2)27-20/h4-13,15,22,27H,3,14H2,1-2H3,(H,28,29)/b11-8+
InChIKeyPFYXLKJEPSKGSK-DHZHZOJOSA-N
MW437.92 g/mol
LogP5.31
Rot. Bonds7

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

4-(3-chlorophenyl)-6-ethyl-2-methyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 22949283) has the molecular formula C25H24ClNO4 and a molecular weight of 437.92 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-ethyl-2-methyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID22949283
Molecular FormulaC25H24ClNO4
Molecular Weight437.92 g/mol
Exact Mass437.14
IUPAC Name4-(3-chlorophenyl)-6-ethyl-2-methyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCCC1=C(C(=O)OC/C=C/c2ccccc2)C(c2cccc(Cl)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C25H24ClNO4/c1-3-20-23(25(30)31-14-8-11-17-9-5-4-6-10-17)22(18-12-7-13-19(26)15-18)21(24(28)29)16(2)27-20/h4-13,15,22,27H,3,14H2,1-2H3,(H,28,29)/b11-8+
InChIKeyPFYXLKJEPSKGSK-DHZHZOJOSA-N
XLogP5.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.92
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid (CID 22949283) is 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid is CCC1=C(C(=O)OC/C=C/c2ccccc2)C(c2cccc(Cl)c2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is PFYXLKJEPSKGSK-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H24ClNO4/c1-3-20-23(25(30)31-14-8-11-17-9-5-4-6-10-17)22(18-12-7-13-19(26)15-18)21(24(28)29)16(2)27-20/h4-13,15,22,27H,3,14H2,1-2H3,(H,28,29)/b11-8+.
What are the key properties of 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
4-(3-chlorophenyl)-6-ethyl-2-methyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 437.92 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 22949283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).