3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid

C11H11FO4 — CID 70422301

IUPAC3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid
SMILESO=C(O)C(O)C(F)C(O)=Cc1ccccc1
InChIInChI=1S/C11H11FO4/c12-9(10(14)11(15)16)8(13)6-7-4-2-1-3-5-7/h1-6,9-10,13-14H,(H,15,16)
InChIKeyGAKABGGYTMDBDQ-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.37
Rot. Bonds4

About 3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid

3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid (PubChem CID 70422301) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is 3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid.

Molecular Properties

Compound Name3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid
PubChem CID70422301
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid
SMILESO=C(O)C(O)C(F)C(O)=Cc1ccccc1
InChIInChI=1S/C11H11FO4/c12-9(10(14)11(15)16)8(13)6-7-4-2-1-3-5-7/h1-6,9-10,13-14H,(H,15,16)
InChIKeyGAKABGGYTMDBDQ-UHFFFAOYSA-N
XLogP1.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid?
The IUPAC name of 3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid (CID 70422301) is 3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid.
What is the SMILES notation for 3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid?
The canonical SMILES for 3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid is O=C(O)C(O)C(F)C(O)=Cc1ccccc1.
What is the InChIKey of 3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid?
The InChIKey is GAKABGGYTMDBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4/c12-9(10(14)11(15)16)8(13)6-7-4-2-1-3-5-7/h1-6,9-10,13-14H,(H,15,16).
What are the key properties of 3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid?
3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid has a molecular weight of 226.20 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid is sourced from PubChem (CID 70422301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).