5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid

C18H15FO5 — CID 66789734

IUPAC5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid
SMILESO=C(C=C(O)C(=O)O)Cc1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H15FO5/c19-14-5-1-13(2-6-14)11-24-16-7-3-12(4-8-16)9-15(20)10-17(21)18(22)23/h1-8,10,21H,9,11H2,(H,22,23)
InChIKeyMYJPNFWOHJDLMB-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.04
Rot. Bonds7

About 5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid

5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid (PubChem CID 66789734) has the molecular formula C18H15FO5 and a molecular weight of 330.31 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid
PubChem CID66789734
Molecular FormulaC18H15FO5
Molecular Weight330.31 g/mol
Exact Mass330.09
IUPAC Name5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid
SMILESO=C(C=C(O)C(=O)O)Cc1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H15FO5/c19-14-5-1-13(2-6-14)11-24-16-7-3-12(4-8-16)9-15(20)10-17(21)18(22)23/h1-8,10,21H,9,11H2,(H,22,23)
InChIKeyMYJPNFWOHJDLMB-UHFFFAOYSA-N
XLogP3.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-fluorophenyl)methoxy]phenyl]-2-oxoacetaldehyde
CID 13340101
1-fluoro-4-(phenoxymethyl)benzene
CID 957495
1-fluoro-4-[[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]phenyl]methoxy]benzene
CID 129203352
2-oxo-3-(4-phenylmethoxyphenyl)propanoic acid
CID 563772
(Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689354
3-[4-[(4-fluorophenyl)methoxy]phenyl]propanamide
CID 91686884
2-[4-[(4-fluorophenyl)methoxy]phenyl]-N'-hydroxyethanimidamide
CID 24692353
3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 53456323
4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126242674
1-(chloromethyl)-4-[(4-fluorophenyl)methoxy]benzene
CID 22280023
acetaldehyde;4-[(4-fluorophenyl)methoxy]benzaldehyde
CID 175354116
2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid
CID 134603737

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid?
The IUPAC name of 5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid (CID 66789734) is 5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid is O=C(C=C(O)C(=O)O)Cc1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid?
The InChIKey is MYJPNFWOHJDLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO5/c19-14-5-1-13(2-6-14)11-24-16-7-3-12(4-8-16)9-15(20)10-17(21)18(22)23/h1-8,10,21H,9,11H2,(H,22,23).
What are the key properties of 5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid?
5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid has a molecular weight of 330.31 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxy-4-oxopent-2-enoic acid is sourced from PubChem (CID 66789734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).