2-[(E)-2-(3,4-dihydroxyphenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione

C17H12FNO4 — CID 70428800

IUPAC2-[(E)-2-(3,4-dihydroxyphenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C(=C/F)c1ccc(O)c(O)c1
InChIInChI=1S/C17H12FNO4/c18-8-11(10-5-6-14(20)15(21)7-10)9-19-16(22)12-3-1-2-4-13(12)17(19)23/h1-8,20-21H,9H2/b11-8-
InChIKeyKHWGUFUEPRCWDJ-FLIBITNWSA-N
MW313.28 g/mol
LogP2.70
Rot. Bonds3

About 2-[(E)-2-(3,4-dihydroxyphenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione

2-[(E)-2-(3,4-dihydroxyphenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione (PubChem CID 70428800) has the molecular formula C17H12FNO4 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dihydroxyphenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dihydroxyphenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione
PubChem CID70428800
Molecular FormulaC17H12FNO4
Molecular Weight313.28 g/mol
Exact Mass313.08
IUPAC Name2-[(E)-2-(3,4-dihydroxyphenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C(=C/F)c1ccc(O)c(O)c1
InChIInChI=1S/C17H12FNO4/c18-8-11(10-5-6-14(20)15(21)7-10)9-19-16(22)12-3-1-2-4-13(12)17(19)23/h1-8,20-21H,9H2/b11-8-
InChIKeyKHWGUFUEPRCWDJ-FLIBITNWSA-N
XLogP2.70
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione
CID 154989068
2-[2-(2-fluoro-4,5-dihydroxyphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 10403400
2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
CID 91971420
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559
2-(1,3-dioxoisoindol-2-yl)acetyl chloride
CID 11031536
carbanide;2-(2-oxopropyl)isoindole-1,3-dione;tungsten
CID 158979735
2-(3-iodo-2-oxopropyl)isoindole-1,3-dione
CID 71756469
2-[3-fluoro-2-[[5-(pyrrolidine-1-carbonyl)-2,3-dihydroindol-1-yl]methyl]prop-2-enyl]isoindole-1,3-dione
CID 175039807
2-[3-[4-(2-fluorophenyl)phenyl]but-2-enyl]isoindole-1,3-dione
CID 54254618
2-[3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-hydroxyphenyl]acetic acid
CID 108764244
2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione
CID 158516892
2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid
CID 137320896

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dihydroxyphenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-2-(3,4-dihydroxyphenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione (CID 70428800) is 2-[(E)-2-(3,4-dihydroxyphenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-2-(3,4-dihydroxyphenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-2-(3,4-dihydroxyphenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C/C(=C/F)c1ccc(O)c(O)c1.
What is the InChIKey of 2-[(E)-2-(3,4-dihydroxyphenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione?
The InChIKey is KHWGUFUEPRCWDJ-FLIBITNWSA-N. The full InChI is InChI=1S/C17H12FNO4/c18-8-11(10-5-6-14(20)15(21)7-10)9-19-16(22)12-3-1-2-4-13(12)17(19)23/h1-8,20-21H,9H2/b11-8-.
What are the key properties of 2-[(E)-2-(3,4-dihydroxyphenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione?
2-[(E)-2-(3,4-dihydroxyphenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione has a molecular weight of 313.28 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dihydroxyphenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 70428800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).