4-(3-chloro-4-methoxyphenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid

C26H26ClNO7 — CID 91929879

IUPAC4-(3-chloro-4-methoxyphenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)OC/C=C/c3ccccc3)=C(C(OC)OC)N=CC2C(=O)O)cc1Cl
InChIInChI=1S/C26H26ClNO7/c1-32-20-12-11-17(14-19(20)27)21-18(24(29)30)15-28-23(26(33-2)34-3)22(21)25(31)35-13-7-10-16-8-5-4-6-9-16/h4-12,14-15,18,21,26H,13H2,1-3H3,(H,29,30)/b10-7+
InChIKeyFIKMDSGXQRZVPM-JXMROGBWSA-N
MW499.95 g/mol
LogP4.35
Rot. Bonds10

About 4-(3-chloro-4-methoxyphenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid

4-(3-chloro-4-methoxyphenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 91929879) has the molecular formula C26H26ClNO7 and a molecular weight of 499.95 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid
PubChem CID91929879
Molecular FormulaC26H26ClNO7
Molecular Weight499.95 g/mol
Exact Mass499.14
IUPAC Name4-(3-chloro-4-methoxyphenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)OC/C=C/c3ccccc3)=C(C(OC)OC)N=CC2C(=O)O)cc1Cl
InChIInChI=1S/C26H26ClNO7/c1-32-20-12-11-17(14-19(20)27)21-18(24(29)30)15-28-23(26(33-2)34-3)22(21)25(31)35-13-7-10-16-8-5-4-6-9-16/h4-12,14-15,18,21,26H,13H2,1-3H3,(H,29,30)/b10-7+
InChIKeyFIKMDSGXQRZVPM-JXMROGBWSA-N
XLogP4.35
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid
CID 91929878
4-(3-chloro-4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid
CID 91929873
[(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681322
4-(3,5-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 70681570
4-(3-chlorophenyl)-5-[3-(2-methoxyphenyl)prop-2-enoxycarbonyl]-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid
CID 54558931
4-(4-chlorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949286
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl benzoate
CID 54240947
[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
CID 5372534
3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-(4-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 155366636
3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 6614432
4-(3-chloro-4-methoxyphenyl)but-3-enamide
CID 170797760
3-phenylprop-2-enyl 2,2,2-trichloroacetate
CID 73178101

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid (CID 91929879) is 4-(3-chloro-4-methoxyphenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid is COc1ccc(C2C(C(=O)OC/C=C/c3ccccc3)=C(C(OC)OC)N=CC2C(=O)O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is FIKMDSGXQRZVPM-JXMROGBWSA-N. The full InChI is InChI=1S/C26H26ClNO7/c1-32-20-12-11-17(14-19(20)27)21-18(24(29)30)15-28-23(26(33-2)34-3)22(21)25(31)35-13-7-10-16-8-5-4-6-9-16/h4-12,14-15,18,21,26H,13H2,1-3H3,(H,29,30)/b10-7+.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid?
4-(3-chloro-4-methoxyphenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 499.95 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 91929879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).