4-(3-chlorophenyl)-6-(dimethoxymethyl)-2-methyl-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid

C26H26ClNO6 — CID 54035495

IUPAC4-(3-chlorophenyl)-6-(dimethoxymethyl)-2-methyl-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid
SMILESCOC(OC)C1=C(C(=O)OCC=Cc2ccccc2)C(c2cccc(Cl)c2)C(C(=O)O)C(C)=N1
InChIInChI=1S/C26H26ClNO6/c1-16-20(24(29)30)21(18-12-7-13-19(27)15-18)22(23(28-16)26(32-2)33-3)25(31)34-14-8-11-17-9-5-4-6-10-17/h4-13,15,20-21,26H,14H2,1-3H3,(H,29,30)
InChIKeyLIQVEBDPZWRFSM-UHFFFAOYSA-N
MW483.95 g/mol
LogP4.73
Rot. Bonds9

About 4-(3-chlorophenyl)-6-(dimethoxymethyl)-2-methyl-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid

4-(3-chlorophenyl)-6-(dimethoxymethyl)-2-methyl-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 54035495) has the molecular formula C26H26ClNO6 and a molecular weight of 483.95 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-(dimethoxymethyl)-2-methyl-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-(dimethoxymethyl)-2-methyl-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid
PubChem CID54035495
Molecular FormulaC26H26ClNO6
Molecular Weight483.95 g/mol
Exact Mass483.14
IUPAC Name4-(3-chlorophenyl)-6-(dimethoxymethyl)-2-methyl-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid
SMILESCOC(OC)C1=C(C(=O)OCC=Cc2ccccc2)C(c2cccc(Cl)c2)C(C(=O)O)C(C)=N1
InChIInChI=1S/C26H26ClNO6/c1-16-20(24(29)30)21(18-12-7-13-19(27)15-18)22(23(28-16)26(32-2)33-3)25(31)34-14-8-11-17-9-5-4-6-10-17/h4-13,15,20-21,26H,14H2,1-3H3,(H,29,30)
InChIKeyLIQVEBDPZWRFSM-UHFFFAOYSA-N
XLogP4.73
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 54.73
H-Bond Donors ≤ 51
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-chlorophenyl)-6-(dimethoxymethyl)-2-methyl-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-6-(dimethoxymethyl)-2-methyl-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid (CID 54035495) is 4-(3-chlorophenyl)-6-(dimethoxymethyl)-2-methyl-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-6-(dimethoxymethyl)-2-methyl-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-6-(dimethoxymethyl)-2-methyl-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid is COC(OC)C1=C(C(=O)OCC=Cc2ccccc2)C(c2cccc(Cl)c2)C(C(=O)O)C(C)=N1.
What is the InChIKey of 4-(3-chlorophenyl)-6-(dimethoxymethyl)-2-methyl-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is LIQVEBDPZWRFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO6/c1-16-20(24(29)30)21(18-12-7-13-19(27)15-18)22(23(28-16)26(32-2)33-3)25(31)34-14-8-11-17-9-5-4-6-10-17/h4-13,15,20-21,26H,14H2,1-3H3,(H,29,30).
What are the key properties of 4-(3-chlorophenyl)-6-(dimethoxymethyl)-2-methyl-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid?
4-(3-chlorophenyl)-6-(dimethoxymethyl)-2-methyl-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 483.95 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-(dimethoxymethyl)-2-methyl-5-(3-phenylprop-2-enoxycarbonyl)-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 54035495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).