prop-2-enyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C23H20ClF2NO3 — CID 46049366

IUPACprop-2-enyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)N(Cc2ccc(F)c(F)c2)C(=O)CC1c1ccccc1Cl
InChIInChI=1S/C23H20ClF2NO3/c1-3-10-30-23(29)22-14(2)27(13-15-8-9-19(25)20(26)11-15)21(28)12-17(22)16-6-4-5-7-18(16)24/h3-9,11,17H,1,10,12-13H2,2H3
InChIKeyFBUOQGQIWDTCNA-UHFFFAOYSA-N
MW431.87 g/mol
LogP5.14
Rot. Bonds6

About prop-2-enyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

prop-2-enyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 46049366) has the molecular formula C23H20ClF2NO3 and a molecular weight of 431.87 g/mol. Its IUPAC name is prop-2-enyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID46049366
Molecular FormulaC23H20ClF2NO3
Molecular Weight431.87 g/mol
Exact Mass431.11
IUPAC Nameprop-2-enyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)N(Cc2ccc(F)c(F)c2)C(=O)CC1c1ccccc1Cl
InChIInChI=1S/C23H20ClF2NO3/c1-3-10-30-23(29)22-14(2)27(13-15-8-9-19(25)20(26)11-15)21(28)12-17(22)16-6-4-5-7-18(16)24/h3-9,11,17H,1,10,12-13H2,2H3
InChIKeyFBUOQGQIWDTCNA-UHFFFAOYSA-N
XLogP5.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.87
LogP ≤ 55.14
H-Bond Donors ≤ 50
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 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of prop-2-enyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 46049366) is prop-2-enyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is C=CCOC(=O)C1=C(C)N(Cc2ccc(F)c(F)c2)C(=O)CC1c1ccccc1Cl.
What is the InChIKey of prop-2-enyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is FBUOQGQIWDTCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2NO3/c1-3-10-30-23(29)22-14(2)27(13-15-8-9-19(25)20(26)11-15)21(28)12-17(22)16-6-4-5-7-18(16)24/h3-9,11,17H,1,10,12-13H2,2H3.
What are the key properties of prop-2-enyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
prop-2-enyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 431.87 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 46049366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).