propan-2-yl 4-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C23H23ClFNO3 — CID 46049399

IUPACpropan-2-yl 4-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)CC(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C23H23ClFNO3/c1-14(2)29-23(28)22-15(3)26(13-16-7-6-8-17(25)11-16)21(27)12-19(22)18-9-4-5-10-20(18)24/h4-11,14,19H,12-13H2,1-3H3
InChIKeyWJDSZTXTYLFBSS-UHFFFAOYSA-N
MW415.89 g/mol
LogP5.22
Rot. Bonds5

About propan-2-yl 4-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

propan-2-yl 4-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 46049399) has the molecular formula C23H23ClFNO3 and a molecular weight of 415.89 g/mol. Its IUPAC name is propan-2-yl 4-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID46049399
Molecular FormulaC23H23ClFNO3
Molecular Weight415.89 g/mol
Exact Mass415.14
IUPAC Namepropan-2-yl 4-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)CC(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C23H23ClFNO3/c1-14(2)29-23(28)22-15(3)26(13-16-7-6-8-17(25)11-16)21(27)12-19(22)18-9-4-5-10-20(18)24/h4-11,14,19H,12-13H2,1-3H3
InChIKeyWJDSZTXTYLFBSS-UHFFFAOYSA-N
XLogP5.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.89
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 46049399) is propan-2-yl 4-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)CC(=O)N1Cc1cccc(F)c1.
What is the InChIKey of propan-2-yl 4-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is WJDSZTXTYLFBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO3/c1-14(2)29-23(28)22-15(3)26(13-16-7-6-8-17(25)11-16)21(27)12-19(22)18-9-4-5-10-20(18)24/h4-11,14,19H,12-13H2,1-3H3.
What are the key properties of propan-2-yl 4-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
propan-2-yl 4-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 415.89 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2-chlorophenyl)-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 46049399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).