(E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid

C14H11FO4 — CID 170470305

IUPAC(E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid
SMILESCOC(=O)CC#Cc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C14H11FO4/c1-19-14(18)4-2-3-10-5-7-12(15)11(9-10)6-8-13(16)17/h5-9H,4H2,1H3,(H,16,17)/b8-6+
InChIKeyVGFGTXRTXLXULT-SOFGYWHQSA-N
MW262.24 g/mol
LogP1.84
Rot. Bonds3

About (E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid (PubChem CID 170470305) has the molecular formula C14H11FO4 and a molecular weight of 262.24 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid
PubChem CID170470305
Molecular FormulaC14H11FO4
Molecular Weight262.24 g/mol
Exact Mass262.06
IUPAC Name(E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid
SMILESCOC(=O)CC#Cc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C14H11FO4/c1-19-14(18)4-2-3-10-5-7-12(15)11(9-10)6-8-13(16)17/h5-9H,4H2,1H3,(H,16,17)/b8-6+
InChIKeyVGFGTXRTXLXULT-SOFGYWHQSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163
methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate
CID 170469772
methyl 4-[4-(chloromethyl)-3-fluorophenyl]but-3-ynoate
CID 170469299
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid
CID 170468623
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169479604
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843
methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470102
(E)-3-[2-fluoro-5-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233124

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid (CID 170470305) is (E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid is COC(=O)CC#Cc1ccc(F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid?
The InChIKey is VGFGTXRTXLXULT-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H11FO4/c1-19-14(18)4-2-3-10-5-7-12(15)11(9-10)6-8-13(16)17/h5-9H,4H2,1H3,(H,16,17)/b8-6+.
What are the key properties of (E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid has a molecular weight of 262.24 g/mol, XLogP of 1.84, 3 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-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170470305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).