4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid

C25H24ClNO5 — CID 54558931

IUPAC4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid
SMILESCOc1ccccc1C=CCOC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cccc(Cl)c1
InChIInChI=1S/C25H24ClNO5/c1-15-21(24(28)29)23(18-9-6-11-19(26)14-18)22(16(2)27-15)25(30)32-13-7-10-17-8-4-5-12-20(17)31-3/h4-12,14,21,23H,13H2,1-3H3,(H,28,29)
InChIKeyZPDNROAKAHNBFT-UHFFFAOYSA-N
MW453.92 g/mol
LogP5.14
Rot. Bonds7

About 4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid

4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 54558931) has the molecular formula C25H24ClNO5 and a molecular weight of 453.92 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid
PubChem CID54558931
Molecular FormulaC25H24ClNO5
Molecular Weight453.92 g/mol
Exact Mass453.13
IUPAC Name4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid
SMILESCOc1ccccc1C=CCOC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cccc(Cl)c1
InChIInChI=1S/C25H24ClNO5/c1-15-21(24(28)29)23(18-9-6-11-19(26)14-18)22(16(2)27-15)25(30)32-13-7-10-17-8-4-5-12-20(17)31-3/h4-12,14,21,23H,13H2,1-3H3,(H,28,29)
InChIKeyZPDNROAKAHNBFT-UHFFFAOYSA-N
XLogP5.14
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid with MolForge

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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
5-(2-methoxyethoxycarbonyl)-4-(3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid
CID 54176681
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-(2-hydroxyethoxymethyl)-2-methyl-3,4-dihydropyridine-3-carboxylic acid
CID 91299461
2,6-dimethyl-4-(2-phenylethenyl)-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid
CID 91331303
4-(3-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949276
5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54462092
3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91200871
3-(2-methoxyphenyl)prop-2-enyl cyclopropanecarboxylate
CID 54289019
3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11898158
5-O-ethyl 3-O-methyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54092006
4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid
CID 90687930
4-(3-chloro-4-methoxyphenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid
CID 91929879

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid (CID 54558931) is 4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid is COc1ccccc1C=CCOC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is ZPDNROAKAHNBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO5/c1-15-21(24(28)29)23(18-9-6-11-19(26)14-18)22(16(2)27-15)25(30)32-13-7-10-17-8-4-5-12-20(17)31-3/h4-12,14,21,23H,13H2,1-3H3,(H,28,29).
What are the key properties of 4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid?
4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 453.92 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 54558931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).