(2Z,5E)-6-[1-(4-fluorophenyl)indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

C20H14FNO4 — CID 169422757

IUPAC(2Z,5E)-6-[1-(4-fluorophenyl)indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
SMILESO=C(/C=C(\O)C(=O)O)/C=C/c1cn(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C20H14FNO4/c21-14-6-8-15(9-7-14)22-12-13(17-3-1-2-4-18(17)22)5-10-16(23)11-19(24)20(25)26/h1-12,24H,(H,25,26)/b10-5+,19-11-
InChIKeyFQSWOIXHKCZYHN-SLUXBFJISA-N
MW351.33 g/mol
LogP3.88
Rot. Bonds5

About (2Z,5E)-6-[1-(4-fluorophenyl)indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

(2Z,5E)-6-[1-(4-fluorophenyl)indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid (PubChem CID 169422757) has the molecular formula C20H14FNO4 and a molecular weight of 351.33 g/mol. Its IUPAC name is (2Z,5E)-6-[1-(4-fluorophenyl)indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2Z,5E)-6-[1-(4-fluorophenyl)indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
PubChem CID169422757
Molecular FormulaC20H14FNO4
Molecular Weight351.33 g/mol
Exact Mass351.09
IUPAC Name(2Z,5E)-6-[1-(4-fluorophenyl)indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
SMILESO=C(/C=C(\O)C(=O)O)/C=C/c1cn(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C20H14FNO4/c21-14-6-8-15(9-7-14)22-12-13(17-3-1-2-4-18(17)22)5-10-16(23)11-19(24)20(25)26/h1-12,24H,(H,25,26)/b10-5+,19-11-
InChIKeyFQSWOIXHKCZYHN-SLUXBFJISA-N
XLogP3.88
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-6-[1-(4-fluorophenyl)indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The IUPAC name of (2Z,5E)-6-[1-(4-fluorophenyl)indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid (CID 169422757) is (2Z,5E)-6-[1-(4-fluorophenyl)indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid.
What is the SMILES notation for (2Z,5E)-6-[1-(4-fluorophenyl)indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The canonical SMILES for (2Z,5E)-6-[1-(4-fluorophenyl)indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid is O=C(/C=C(\O)C(=O)O)/C=C/c1cn(-c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of (2Z,5E)-6-[1-(4-fluorophenyl)indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The InChIKey is FQSWOIXHKCZYHN-SLUXBFJISA-N. The full InChI is InChI=1S/C20H14FNO4/c21-14-6-8-15(9-7-14)22-12-13(17-3-1-2-4-18(17)22)5-10-16(23)11-19(24)20(25)26/h1-12,24H,(H,25,26)/b10-5+,19-11-.
What are the key properties of (2Z,5E)-6-[1-(4-fluorophenyl)indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
(2Z,5E)-6-[1-(4-fluorophenyl)indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid has a molecular weight of 351.33 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-6-[1-(4-fluorophenyl)indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid is sourced from PubChem (CID 169422757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).