6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid

C16H13FO5 — CID 141414677

IUPAC6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=CCC1=CC=CC(C(=O)O)C1(F)c1ccccc1C(=O)O
InChIInChI=1S/C16H13FO5/c17-16(12-6-2-1-5-11(12)14(19)20)10(8-9-18)4-3-7-13(16)15(21)22/h1-7,9,13H,8H2,(H,19,20)(H,21,22)
InChIKeyQZUKEKKDNMEBPA-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.34
Rot. Bonds5

About 6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid

6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 141414677) has the molecular formula C16H13FO5 and a molecular weight of 304.27 g/mol. Its IUPAC name is 6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID141414677
Molecular FormulaC16H13FO5
Molecular Weight304.27 g/mol
Exact Mass304.07
IUPAC Name6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=CCC1=CC=CC(C(=O)O)C1(F)c1ccccc1C(=O)O
InChIInChI=1S/C16H13FO5/c17-16(12-6-2-1-5-11(12)14(19)20)10(8-9-18)4-3-7-13(16)15(21)22/h1-7,9,13H,8H2,(H,19,20)(H,21,22)
InChIKeyQZUKEKKDNMEBPA-UHFFFAOYSA-N
XLogP2.34
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

phthalic acid;propanal
CID 160555514
formic acid;phthalic acid
CID 159829564
potassium;sodium;phthalic acid;dihydroxide
CID 69103190
methanediol;phthalic acid
CID 70525231
3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid
CID 141377905
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid
CID 175793695
dichloropalladium;phthalic acid
CID 174947627
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
barium(2+);hydride;phthalic acid
CID 173000011

Frequently Asked Questions

What is the IUPAC name of 6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 141414677) is 6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid is O=CCC1=CC=CC(C(=O)O)C1(F)c1ccccc1C(=O)O.
What is the InChIKey of 6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QZUKEKKDNMEBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO5/c17-16(12-6-2-1-5-11(12)14(19)20)10(8-9-18)4-3-7-13(16)15(21)22/h1-7,9,13H,8H2,(H,19,20)(H,21,22).
What are the key properties of 6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid?
6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141414677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).