4-(4-chlorobenzoyl)-3-fluoro-2-(1-hydroxy-2-pyridin-2-ylethyl)benzoic acid

C21H15ClFNO4 — CID 172763424

IUPAC4-(4-chlorobenzoyl)-3-fluoro-2-(1-hydroxy-2-pyridin-2-ylethyl)benzoic acid
SMILESO=C(c1ccc(Cl)cc1)c1ccc(C(=O)O)c(C(O)Cc2ccccn2)c1F
InChIInChI=1S/C21H15ClFNO4/c22-13-6-4-12(5-7-13)20(26)16-9-8-15(21(27)28)18(19(16)23)17(25)11-14-3-1-2-10-24-14/h1-10,17,25H,11H2,(H,27,28)
InChIKeyLZNCWNXHBZDCEK-UHFFFAOYSA-N
MW399.81 g/mol
LogP4.08
Rot. Bonds6

About 4-(4-chlorobenzoyl)-3-fluoro-2-(1-hydroxy-2-pyridin-2-ylethyl)benzoic acid

4-(4-chlorobenzoyl)-3-fluoro-2-(1-hydroxy-2-pyridin-2-ylethyl)benzoic acid (PubChem CID 172763424) has the molecular formula C21H15ClFNO4 and a molecular weight of 399.81 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-3-fluoro-2-(1-hydroxy-2-pyridin-2-ylethyl)benzoic acid.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-3-fluoro-2-(1-hydroxy-2-pyridin-2-ylethyl)benzoic acid
PubChem CID172763424
Molecular FormulaC21H15ClFNO4
Molecular Weight399.81 g/mol
Exact Mass399.07
IUPAC Name4-(4-chlorobenzoyl)-3-fluoro-2-(1-hydroxy-2-pyridin-2-ylethyl)benzoic acid
SMILESO=C(c1ccc(Cl)cc1)c1ccc(C(=O)O)c(C(O)Cc2ccccn2)c1F
InChIInChI=1S/C21H15ClFNO4/c22-13-6-4-12(5-7-13)20(26)16-9-8-15(21(27)28)18(19(16)23)17(25)11-14-3-1-2-10-24-14/h1-10,17,25H,11H2,(H,27,28)
InChIKeyLZNCWNXHBZDCEK-UHFFFAOYSA-N
XLogP4.08
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-hydroxy-4-pyridin-2-ylbutan-1-one
CID 25140866
4-fluoro-3-(pyridin-2-ylmethyl)benzoic acid
CID 107957284
(4-chlorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 62964094
1,2-dipyridin-2-ylethanol
CID 11458306
1-(4-chlorophenyl)-3-pyridin-2-ylpropan-2-ol
CID 60797375
4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid
CID 174889246
4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid
CID 171792148
2-hydroxy-3-pyridin-2-ylpropanoic acid chloride
CID 5351816
3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid
CID 70482764
3-chloro-5-(pyridin-2-ylmethyl)benzoic acid
CID 107957282
N-(4-chlorobenzoyl)-N-[2-(pyridin-2-ylmethyl)phenyl]carbamothioate
CID 71431465
2-fluoro-5-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 43323590

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-3-fluoro-2-(1-hydroxy-2-pyridin-2-ylethyl)benzoic acid?
The IUPAC name of 4-(4-chlorobenzoyl)-3-fluoro-2-(1-hydroxy-2-pyridin-2-ylethyl)benzoic acid (CID 172763424) is 4-(4-chlorobenzoyl)-3-fluoro-2-(1-hydroxy-2-pyridin-2-ylethyl)benzoic acid.
What is the SMILES notation for 4-(4-chlorobenzoyl)-3-fluoro-2-(1-hydroxy-2-pyridin-2-ylethyl)benzoic acid?
The canonical SMILES for 4-(4-chlorobenzoyl)-3-fluoro-2-(1-hydroxy-2-pyridin-2-ylethyl)benzoic acid is O=C(c1ccc(Cl)cc1)c1ccc(C(=O)O)c(C(O)Cc2ccccn2)c1F.
What is the InChIKey of 4-(4-chlorobenzoyl)-3-fluoro-2-(1-hydroxy-2-pyridin-2-ylethyl)benzoic acid?
The InChIKey is LZNCWNXHBZDCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO4/c22-13-6-4-12(5-7-13)20(26)16-9-8-15(21(27)28)18(19(16)23)17(25)11-14-3-1-2-10-24-14/h1-10,17,25H,11H2,(H,27,28).
What are the key properties of 4-(4-chlorobenzoyl)-3-fluoro-2-(1-hydroxy-2-pyridin-2-ylethyl)benzoic acid?
4-(4-chlorobenzoyl)-3-fluoro-2-(1-hydroxy-2-pyridin-2-ylethyl)benzoic acid has a molecular weight of 399.81 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-3-fluoro-2-(1-hydroxy-2-pyridin-2-ylethyl)benzoic acid is sourced from PubChem (CID 172763424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).