2-(3-benzoylphenyl)-2-fluoropropanedioic acid

C16H11FO5 — CID 139618703

IUPAC2-(3-benzoylphenyl)-2-fluoropropanedioic acid
SMILESO=C(c1ccccc1)c1cccc(C(F)(C(=O)O)C(=O)O)c1
InChIInChI=1S/C16H11FO5/c17-16(14(19)20,15(21)22)12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9H,(H,19,20)(H,21,22)
InChIKeyJYWNQXJQNPJLRS-UHFFFAOYSA-N
MW302.26 g/mol
LogP2.25
Rot. Bonds5

About 2-(3-benzoylphenyl)-2-fluoropropanedioic acid

2-(3-benzoylphenyl)-2-fluoropropanedioic acid (PubChem CID 139618703) has the molecular formula C16H11FO5 and a molecular weight of 302.26 g/mol. Its IUPAC name is 2-(3-benzoylphenyl)-2-fluoropropanedioic acid.

Molecular Properties

Compound Name2-(3-benzoylphenyl)-2-fluoropropanedioic acid
PubChem CID139618703
Molecular FormulaC16H11FO5
Molecular Weight302.26 g/mol
Exact Mass302.06
IUPAC Name2-(3-benzoylphenyl)-2-fluoropropanedioic acid
SMILESO=C(c1ccccc1)c1cccc(C(F)(C(=O)O)C(=O)O)c1
InChIInChI=1S/C16H11FO5/c17-16(14(19)20,15(21)22)12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9H,(H,19,20)(H,21,22)
InChIKeyJYWNQXJQNPJLRS-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2-(3-benzoylphenyl)-2-hydroxypropanoic acid;ethane
CID 143590159
(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
diphenylmethanone
CID 3102
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
methyl 2-(3-benzoylphenyl)-2-methylpropanoate
CID 54260282
4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid
CID 22561490
CID 161391832
CID 161391832
3-(3-carboxybenzoyl)benzoic acid
CID 754396
(3,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43338250
diphenylmethanone;gold
CID 174931146

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylphenyl)-2-fluoropropanedioic acid?
The IUPAC name of 2-(3-benzoylphenyl)-2-fluoropropanedioic acid (CID 139618703) is 2-(3-benzoylphenyl)-2-fluoropropanedioic acid.
What is the SMILES notation for 2-(3-benzoylphenyl)-2-fluoropropanedioic acid?
The canonical SMILES for 2-(3-benzoylphenyl)-2-fluoropropanedioic acid is O=C(c1ccccc1)c1cccc(C(F)(C(=O)O)C(=O)O)c1.
What is the InChIKey of 2-(3-benzoylphenyl)-2-fluoropropanedioic acid?
The InChIKey is JYWNQXJQNPJLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FO5/c17-16(14(19)20,15(21)22)12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9H,(H,19,20)(H,21,22).
What are the key properties of 2-(3-benzoylphenyl)-2-fluoropropanedioic acid?
2-(3-benzoylphenyl)-2-fluoropropanedioic acid has a molecular weight of 302.26 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylphenyl)-2-fluoropropanedioic acid is sourced from PubChem (CID 139618703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).