prop-2-enyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate

C22H20ClNO2 — CID 90656521

IUPACprop-2-enyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1c1ccccc1
InChIInChI=1S/C22H20ClNO2/c1-3-13-26-22(25)21-15(2)24-20(17-9-11-18(23)12-10-17)14-19(21)16-7-5-4-6-8-16/h3-12,14,19,24H,1,13H2,2H3
InChIKeyFORZUEOUMKFCCC-UHFFFAOYSA-N
MW365.86 g/mol
LogP5.07
Rot. Bonds5

About prop-2-enyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate

prop-2-enyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 90656521) has the molecular formula C22H20ClNO2 and a molecular weight of 365.86 g/mol. Its IUPAC name is prop-2-enyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID90656521
Molecular FormulaC22H20ClNO2
Molecular Weight365.86 g/mol
Exact Mass365.12
IUPAC Nameprop-2-enyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1c1ccccc1
InChIInChI=1S/C22H20ClNO2/c1-3-13-26-22(25)21-15(2)24-20(17-9-11-18(23)12-10-17)14-19(21)16-7-5-4-6-8-16/h3-12,14,19,24H,1,13H2,2H3
InChIKeyFORZUEOUMKFCCC-UHFFFAOYSA-N
XLogP5.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (CID 90656521) is prop-2-enyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1c1ccccc1.
What is the InChIKey of prop-2-enyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is FORZUEOUMKFCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO2/c1-3-13-26-22(25)21-15(2)24-20(17-9-11-18(23)12-10-17)14-19(21)16-7-5-4-6-8-16/h3-12,14,19,24H,1,13H2,2H3.
What are the key properties of prop-2-enyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 365.86 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 90656521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).