4-(3,5-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid

C25H23Cl2NO6 — CID 70681570

IUPAC4-(3,5-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)C(c2cc(Cl)cc(Cl)c2)C(C(=O)O)=CN1
InChIInChI=1S/C25H23Cl2NO6/c1-32-25(33-2)22-21(24(31)34-10-6-9-15-7-4-3-5-8-15)20(19(14-28-22)23(29)30)16-11-17(26)13-18(27)12-16/h3-9,11-14,20,25,28H,10H2,1-2H3,(H,29,30)/b9-6+
InChIKeyRVBHWRBXUWZGKP-RMKNXTFCSA-N
MW504.37 g/mol
LogP4.78
Rot. Bonds9

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

4-(3,5-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70681570) has the molecular formula C25H23Cl2NO6 and a molecular weight of 504.37 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID70681570
Molecular FormulaC25H23Cl2NO6
Molecular Weight504.37 g/mol
Exact Mass503.09
IUPAC Name4-(3,5-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)C(c2cc(Cl)cc(Cl)c2)C(C(=O)O)=CN1
InChIInChI=1S/C25H23Cl2NO6/c1-32-25(33-2)22-21(24(31)34-10-6-9-15-7-4-3-5-8-15)20(19(14-28-22)23(29)30)16-11-17(26)13-18(27)12-16/h3-9,11-14,20,25,28H,10H2,1-2H3,(H,29,30)/b9-6+
InChIKeyRVBHWRBXUWZGKP-RMKNXTFCSA-N
XLogP4.78
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3,5-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid (CID 70681570) is 4-(3,5-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3,5-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3,5-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid is COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)C(c2cc(Cl)cc(Cl)c2)C(C(=O)O)=CN1.
What is the InChIKey of 4-(3,5-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is RVBHWRBXUWZGKP-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H23Cl2NO6/c1-32-25(33-2)22-21(24(31)34-10-6-9-15-7-4-3-5-8-15)20(19(14-28-22)23(29)30)16-11-17(26)13-18(27)12-16/h3-9,11-14,20,25,28H,10H2,1-2H3,(H,29,30)/b9-6+.
What are the key properties of 4-(3,5-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
4-(3,5-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 504.37 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenyl)-6-(dimethoxymethyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70681570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).