(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid

C13H11FO4 — CID 169479604

IUPAC(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
SMILESCOC(=O)C=Cc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C13H11FO4/c1-18-13(17)7-3-9-2-5-11(14)10(8-9)4-6-12(15)16/h2-8H,1H3,(H,15,16)/b6-4+,7-3?
InChIKeySTLLGDSPNWZKQD-AYPPTXKOSA-N
MW250.22 g/mol
LogP2.11
Rot. Bonds4

About (E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid (PubChem CID 169479604) has the molecular formula C13H11FO4 and a molecular weight of 250.22 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
PubChem CID169479604
Molecular FormulaC13H11FO4
Molecular Weight250.22 g/mol
Exact Mass250.06
IUPAC Name(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
SMILESCOC(=O)C=Cc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C13H11FO4/c1-18-13(17)7-3-9-2-5-11(14)10(8-9)4-6-12(15)16/h2-8H,1H3,(H,15,16)/b6-4+,7-3?
InChIKeySTLLGDSPNWZKQD-AYPPTXKOSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.11
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 (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate
CID 89360118
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate
CID 164965179
methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate
CID 19849257
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
methyl 3-(3-fluoro-5-formyl-4-hydroxyphenyl)prop-2-enoate
CID 169479167

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid (CID 169479604) is (E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid is COC(=O)C=Cc1ccc(F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid?
The InChIKey is STLLGDSPNWZKQD-AYPPTXKOSA-N. The full InChI is InChI=1S/C13H11FO4/c1-18-13(17)7-3-9-2-5-11(14)10(8-9)4-6-12(15)16/h2-8H,1H3,(H,15,16)/b6-4+,7-3?.
What are the key properties of (E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid has a molecular weight of 250.22 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 169479604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).