2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid

C21H16ClFN2O3 — CID 126525316

IUPAC2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid
SMILESN#Cc1ccc(Cl)c(F)c1C1=CC(=O)N(C(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C21H16ClFN2O3/c22-16-7-6-15(12-24)19(20(16)23)14-8-9-25(18(26)11-14)17(21(27)28)10-13-4-2-1-3-5-13/h1-7,11,17H,8-10H2,(H,27,28)
InChIKeyFYIBSPOZBMRQCX-UHFFFAOYSA-N
MW398.82 g/mol
LogP3.66
Rot. Bonds5

About 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid

2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid (PubChem CID 126525316) has the molecular formula C21H16ClFN2O3 and a molecular weight of 398.82 g/mol. Its IUPAC name is 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid
PubChem CID126525316
Molecular FormulaC21H16ClFN2O3
Molecular Weight398.82 g/mol
Exact Mass398.08
IUPAC Name2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid
SMILESN#Cc1ccc(Cl)c(F)c1C1=CC(=O)N(C(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C21H16ClFN2O3/c22-16-7-6-15(12-24)19(20(16)23)14-8-9-25(18(26)11-14)17(21(27)28)10-13-4-2-1-3-5-13/h1-7,11,17H,8-10H2,(H,27,28)
InChIKeyFYIBSPOZBMRQCX-UHFFFAOYSA-N
XLogP3.66
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid (CID 126525316) is 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid is N#Cc1ccc(Cl)c(F)c1C1=CC(=O)N(C(Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid?
The InChIKey is FYIBSPOZBMRQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O3/c22-16-7-6-15(12-24)19(20(16)23)14-8-9-25(18(26)11-14)17(21(27)28)10-13-4-2-1-3-5-13/h1-7,11,17H,8-10H2,(H,27,28).
What are the key properties of 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid?
2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid has a molecular weight of 398.82 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 126525316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).