5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid

C16H11FO5 — CID 153291500

IUPAC5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(CC(=O)c2ccccc2C(=O)O)ccc1F
InChIInChI=1S/C16H11FO5/c17-13-6-5-9(7-12(13)16(21)22)8-14(18)10-3-1-2-4-11(10)15(19)20/h1-7H,8H2,(H,19,20)(H,21,22)
InChIKeyPRVZJFWUDXHLHV-UHFFFAOYSA-N
MW302.26 g/mol
LogP2.65
Rot. Bonds5

About 5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid

5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid (PubChem CID 153291500) has the molecular formula C16H11FO5 and a molecular weight of 302.26 g/mol. Its IUPAC name is 5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid
PubChem CID153291500
Molecular FormulaC16H11FO5
Molecular Weight302.26 g/mol
Exact Mass302.06
IUPAC Name5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(CC(=O)c2ccccc2C(=O)O)ccc1F
InChIInChI=1S/C16H11FO5/c17-13-6-5-9(7-12(13)16(21)22)8-14(18)10-3-1-2-4-11(10)15(19)20/h1-7H,8H2,(H,19,20)(H,21,22)
InChIKeyPRVZJFWUDXHLHV-UHFFFAOYSA-N
XLogP2.65
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid
CID 157251929
2-[2-[3-(hydroxymethyl)phenyl]acetyl]benzoic acid
CID 153222498
2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid
CID 159416871
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
2-[2-[4-(difluoromethoxy)phenyl]acetyl]benzoic acid
CID 147173854
2-fluoro-5-(2-hydroxyethyl)benzoic acid
CID 2774487
2-[2-[4-(2-hydroxyacetyl)phenyl]acetyl]benzoic acid
CID 148651840
5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid
CID 107880673
ethane;2-fluorobenzoic acid
CID 91182768
5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
CID 115026901
2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid
CID 161255029
2-fluorobenzoic acid;oxalic acid;hydrate
CID 172785033

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid (CID 153291500) is 5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid is O=C(O)c1cc(CC(=O)c2ccccc2C(=O)O)ccc1F.
What is the InChIKey of 5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid?
The InChIKey is PRVZJFWUDXHLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FO5/c17-13-6-5-9(7-12(13)16(21)22)8-14(18)10-3-1-2-4-11(10)15(19)20/h1-7H,8H2,(H,19,20)(H,21,22).
What are the key properties of 5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid?
5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid has a molecular weight of 302.26 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 153291500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).