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

C25H24ClNO5 — CID 22949276

IUPAC4-(3-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOc1ccc(/C=C/COC(=O)C2=C(C)NC(C)=C(C(=O)O)C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H24ClNO5/c1-15-21(24(28)29)23(18-7-4-8-19(26)14-18)22(16(2)27-15)25(30)32-13-5-6-17-9-11-20(31-3)12-10-17/h4-12,14,23,27H,13H2,1-3H3,(H,28,29)/b6-5+
InChIKeyFJCWGIIDLXUJLM-AATRIKPKSA-N
MW453.92 g/mol
LogP4.92
Rot. Bonds7

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

4-(3-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 22949276) has the molecular formula C25H24ClNO5 and a molecular weight of 453.92 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID22949276
Molecular FormulaC25H24ClNO5
Molecular Weight453.92 g/mol
Exact Mass453.13
IUPAC Name4-(3-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOc1ccc(/C=C/COC(=O)C2=C(C)NC(C)=C(C(=O)O)C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H24ClNO5/c1-15-21(24(28)29)23(18-7-4-8-19(26)14-18)22(16(2)27-15)25(30)32-13-5-6-17-9-11-20(31-3)12-10-17/h4-12,14,23,27H,13H2,1-3H3,(H,28,29)/b6-5+
InChIKeyFJCWGIIDLXUJLM-AATRIKPKSA-N
XLogP4.92
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949270
4-(4-chlorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949286
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518
3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 146204538
[(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 22949177
3-phenylprop-2-enyl 5-carbonochloridoyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 154508484
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
4-(3-chlorophenyl)-2,6-dimethyl-5-(3-phenylprop-2-ynoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 22949265
5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67842758
4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70156400
5-benzhydryloxycarbonyl-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 58913030

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (CID 22949276) is 4-(3-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)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-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is COc1ccc(/C=C/COC(=O)C2=C(C)NC(C)=C(C(=O)O)C2c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-(3-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is FJCWGIIDLXUJLM-AATRIKPKSA-N. The full InChI is InChI=1S/C25H24ClNO5/c1-15-21(24(28)29)23(18-7-4-8-19(26)14-18)22(16(2)27-15)25(30)32-13-5-6-17-9-11-20(31-3)12-10-17/h4-12,14,23,27H,13H2,1-3H3,(H,28,29)/b6-5+.
What are the key properties of 4-(3-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
4-(3-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 453.92 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 22949276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).