4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid

C16H11FO4 — CID 142730477

IUPAC4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(/C=C/c1ccc(C(=O)O)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C16H11FO4/c17-13-6-8-14(9-7-13)21-15(18)10-3-11-1-4-12(5-2-11)16(19)20/h1-10H,(H,19,20)/b10-3+
InChIKeyIQAJXHIZYCHXDV-XCVCLJGOSA-N
MW286.26 g/mol
LogP3.14
Rot. Bonds4

About 4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 142730477) has the molecular formula C16H11FO4 and a molecular weight of 286.26 g/mol. Its IUPAC name is 4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid
PubChem CID142730477
Molecular FormulaC16H11FO4
Molecular Weight286.26 g/mol
Exact Mass286.06
IUPAC Name4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(/C=C/c1ccc(C(=O)O)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C16H11FO4/c17-13-6-8-14(9-7-13)21-15(18)10-3-11-1-4-12(5-2-11)16(19)20/h1-10H,(H,19,20)/b10-3+
InChIKeyIQAJXHIZYCHXDV-XCVCLJGOSA-N
XLogP3.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917641
4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid
CID 67700859
(4-fluorophenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 175109384
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
[4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7931064
[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 177461738
bis(4-fluorophenyl) (E)-but-2-enedioate
CID 175341971
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid
CID 54190482
[(E)-3-(4-fluorophenyl)prop-2-enoyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 11726774

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid (CID 142730477) is 4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid is O=C(/C=C/c1ccc(C(=O)O)cc1)Oc1ccc(F)cc1.
What is the InChIKey of 4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is IQAJXHIZYCHXDV-XCVCLJGOSA-N. The full InChI is InChI=1S/C16H11FO4/c17-13-6-8-14(9-7-13)21-15(18)10-3-11-1-4-12(5-2-11)16(19)20/h1-10H,(H,19,20)/b10-3+.
What are the key properties of 4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 286.26 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 142730477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).