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

C25H24ClNO4 — CID 22949257

IUPAC4-(3-chlorophenyl)-2,6-dimethyl-5-[(E)-2-methyl-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)OC/C(C)=C/c2ccccc2)=C(C)N1
InChIInChI=1S/C25H24ClNO4/c1-15(12-18-8-5-4-6-9-18)14-31-25(30)22-17(3)27-16(2)21(24(28)29)23(22)19-10-7-11-20(26)13-19/h4-13,23,27H,14H2,1-3H3,(H,28,29)/b15-12+
InChIKeyHLVQHFFUBCOEPL-NTCAYCPXSA-N
MW437.92 g/mol
LogP5.31
Rot. Bonds6

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

4-(3-chlorophenyl)-2,6-dimethyl-5-[(E)-2-methyl-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 22949257) has the molecular formula C25H24ClNO4 and a molecular weight of 437.92 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2,6-dimethyl-5-[(E)-2-methyl-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2,6-dimethyl-5-[(E)-2-methyl-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID22949257
Molecular FormulaC25H24ClNO4
Molecular Weight437.92 g/mol
Exact Mass437.14
IUPAC Name4-(3-chlorophenyl)-2,6-dimethyl-5-[(E)-2-methyl-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)OC/C(C)=C/c2ccccc2)=C(C)N1
InChIInChI=1S/C25H24ClNO4/c1-15(12-18-8-5-4-6-9-18)14-31-25(30)22-17(3)27-16(2)21(24(28)29)23(22)19-10-7-11-20(26)13-19/h4-13,23,27H,14H2,1-3H3,(H,28,29)/b15-12+
InChIKeyHLVQHFFUBCOEPL-NTCAYCPXSA-N
XLogP5.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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)-2,6-dimethyl-5-[(E)-2-methyl-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-2,6-dimethyl-5-[(E)-2-methyl-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid (CID 22949257) is 4-(3-chlorophenyl)-2,6-dimethyl-5-[(E)-2-methyl-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-2,6-dimethyl-5-[(E)-2-methyl-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-2,6-dimethyl-5-[(E)-2-methyl-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)OC/C(C)=C/c2ccccc2)=C(C)N1.
What is the InChIKey of 4-(3-chlorophenyl)-2,6-dimethyl-5-[(E)-2-methyl-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is HLVQHFFUBCOEPL-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H24ClNO4/c1-15(12-18-8-5-4-6-9-18)14-31-25(30)22-17(3)27-16(2)21(24(28)29)23(22)19-10-7-11-20(26)13-19/h4-13,23,27H,14H2,1-3H3,(H,28,29)/b15-12+.
What are the key properties of 4-(3-chlorophenyl)-2,6-dimethyl-5-[(E)-2-methyl-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
4-(3-chlorophenyl)-2,6-dimethyl-5-[(E)-2-methyl-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 437.92 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2,6-dimethyl-5-[(E)-2-methyl-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 22949257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).