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

C13H13FO4 — CID 169479605

IUPAC3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid
SMILESCOC(=O)C=Cc1ccc(CCC(=O)O)c(F)c1
InChIInChI=1S/C13H13FO4/c1-18-13(17)7-3-9-2-4-10(11(14)8-9)5-6-12(15)16/h2-4,7-8H,5-6H2,1H3,(H,15,16)
InChIKeyKFUKONHHGJVONH-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.03
Rot. Bonds5

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

3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid (PubChem CID 169479605) has the molecular formula C13H13FO4 and a molecular weight of 252.24 g/mol. Its IUPAC name is 3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid
PubChem CID169479605
Molecular FormulaC13H13FO4
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Name3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid
SMILESCOC(=O)C=Cc1ccc(CCC(=O)O)c(F)c1
InChIInChI=1S/C13H13FO4/c1-18-13(17)7-3-9-2-4-10(11(14)8-9)5-6-12(15)16/h2-4,7-8H,5-6H2,1H3,(H,15,16)
InChIKeyKFUKONHHGJVONH-UHFFFAOYSA-N
XLogP2.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.03
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-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate
CID 169478997
3-[4-(4-chlorobut-1-enyl)-2-fluorophenyl]propanoic acid
CID 170499953
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169479604
3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid
CID 169462522
2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid
CID 169479353
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate
CID 123748155
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360
methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate
CID 19849257
methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate
CID 169479108

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid (CID 169479605) is 3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid is COC(=O)C=Cc1ccc(CCC(=O)O)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid?
The InChIKey is KFUKONHHGJVONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO4/c1-18-13(17)7-3-9-2-4-10(11(14)8-9)5-6-12(15)16/h2-4,7-8H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid?
3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid has a molecular weight of 252.24 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid is sourced from PubChem (CID 169479605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).