2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid

C12H11FO4 — CID 169479353

IUPAC2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid
SMILESCOC(=O)C=Cc1cc(F)ccc1CC(=O)O
InChIInChI=1S/C12H11FO4/c1-17-12(16)5-3-8-6-10(13)4-2-9(8)7-11(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKeyYZALWBHEVJWCRI-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.64
Rot. Bonds4

About 2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid

2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid (PubChem CID 169479353) has the molecular formula C12H11FO4 and a molecular weight of 238.21 g/mol. Its IUPAC name is 2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid
PubChem CID169479353
Molecular FormulaC12H11FO4
Molecular Weight238.21 g/mol
Exact Mass238.06
IUPAC Name2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid
SMILESCOC(=O)C=Cc1cc(F)ccc1CC(=O)O
InChIInChI=1S/C12H11FO4/c1-17-12(16)5-3-8-6-10(13)4-2-9(8)7-11(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKeyYZALWBHEVJWCRI-UHFFFAOYSA-N
XLogP1.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.64
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

methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate
CID 169478976
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate
CID 54125963
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233123
3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid
CID 169479605
2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid
CID 169482218
methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 67120808
ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate
CID 24806982
methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate
CID 89360118
methyl 3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 169478909
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid?
The IUPAC name of 2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid (CID 169479353) is 2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid is COC(=O)C=Cc1cc(F)ccc1CC(=O)O.
What is the InChIKey of 2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid?
The InChIKey is YZALWBHEVJWCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO4/c1-17-12(16)5-3-8-6-10(13)4-2-9(8)7-11(14)15/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of 2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid?
2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid has a molecular weight of 238.21 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid is sourced from PubChem (CID 169479353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).