2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid

C11H9FO4 — CID 169479163

IUPAC2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
SMILESCOC(=O)C=Cc1cccc(C(=O)O)c1F
InChIInChI=1S/C11H9FO4/c1-16-9(13)6-5-7-3-2-4-8(10(7)12)11(14)15/h2-6H,1H3,(H,14,15)
InChIKeyXGAIWVPSAOQDKZ-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.71
Rot. Bonds3

About 2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid

2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid (PubChem CID 169479163) has the molecular formula C11H9FO4 and a molecular weight of 224.19 g/mol. Its IUPAC name is 2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
PubChem CID169479163
Molecular FormulaC11H9FO4
Molecular Weight224.19 g/mol
Exact Mass224.05
IUPAC Name2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
SMILESCOC(=O)C=Cc1cccc(C(=O)O)c1F
InChIInChI=1S/C11H9FO4/c1-16-9(13)6-5-7-3-2-4-8(10(7)12)11(14)15/h2-6H,1H3,(H,14,15)
InChIKeyXGAIWVPSAOQDKZ-UHFFFAOYSA-N
XLogP1.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxy-3-oxoprop-1-enyl)-2-methylbenzoic acid
CID 169479186
2-fluoro-3-prop-1-enylbenzoic acid
CID 67068425
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234
methyl 3-(2-amino-3-fluorophenyl)prop-2-enoate
CID 85435170
3-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)pyridine-4-carboxylic acid
CID 169479279
methyl 3-(2-carbamothioylphenyl)prop-2-enoate
CID 169478978
methyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate
CID 123900615
2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid
CID 169479829
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid
CID 169479048
methyl 3-(2-fluoro-6-formylphenyl)prop-2-enoate
CID 169478906
3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid
CID 170798147

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid?
The IUPAC name of 2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid (CID 169479163) is 2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid.
What is the SMILES notation for 2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid?
The canonical SMILES for 2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid is COC(=O)C=Cc1cccc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid?
The InChIKey is XGAIWVPSAOQDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO4/c1-16-9(13)6-5-7-3-2-4-8(10(7)12)11(14)15/h2-6H,1H3,(H,14,15).
What are the key properties of 2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid?
2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid has a molecular weight of 224.19 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid is sourced from PubChem (CID 169479163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).