2-[(4-fluorophenyl)methyl]-1,3-dihydroxybenzo[f]isoindole-4,9-dione

C19H12FNO4 — CID 135405807

IUPAC2-[(4-fluorophenyl)methyl]-1,3-dihydroxybenzo[f]isoindole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(O)n(Cc1ccc(F)cc1)c2O
InChIInChI=1S/C19H12FNO4/c20-11-7-5-10(6-8-11)9-21-18(24)14-15(19(21)25)17(23)13-4-2-1-3-12(13)16(14)22/h1-8,24-25H,9H2
InChIKeyXNZRMEVTJFHJGY-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.86
Rot. Bonds2

About 2-[(4-fluorophenyl)methyl]-1,3-dihydroxybenzo[f]isoindole-4,9-dione

2-[(4-fluorophenyl)methyl]-1,3-dihydroxybenzo[f]isoindole-4,9-dione (PubChem CID 135405807) has the molecular formula C19H12FNO4 and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1,3-dihydroxybenzo[f]isoindole-4,9-dione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1,3-dihydroxybenzo[f]isoindole-4,9-dione
PubChem CID135405807
Molecular FormulaC19H12FNO4
Molecular Weight337.31 g/mol
Exact Mass337.08
IUPAC Name2-[(4-fluorophenyl)methyl]-1,3-dihydroxybenzo[f]isoindole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(O)n(Cc1ccc(F)cc1)c2O
InChIInChI=1S/C19H12FNO4/c20-11-7-5-10(6-8-11)9-21-18(24)14-15(19(21)25)17(23)13-4-2-1-3-12(13)16(14)22/h1-8,24-25H,9H2
InChIKeyXNZRMEVTJFHJGY-UHFFFAOYSA-N
XLogP2.86
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

JWH 073 2-hydroxyindole metabolite
CID 53394098
JWH 018 2-hydroxyindole metabolite
CID 53394445
[1-[4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53755790
[1-[4-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53940225
[1-[2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54155126
[1-[3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54510248
[1-[5-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54569452
2-[4-[(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
CID 90999987
2-[4-[(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
CID 91154426
4-(1,3-Dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one
CID 123545873
Ethyl 2-[4-(1,3-dihydroxy-4,9-dioxobenzo[f]isoindol-2-yl)-2-fluorophenyl]acetate
CID 136139031
Ethyl 2-[4-(1,3-dihydroxy-4,9-dioxobenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate
CID 136139032

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-1,3-dihydroxybenzo[f]isoindole-4,9-dione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1,3-dihydroxybenzo[f]isoindole-4,9-dione (CID 135405807) is 2-[(4-fluorophenyl)methyl]-1,3-dihydroxybenzo[f]isoindole-4,9-dione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1,3-dihydroxybenzo[f]isoindole-4,9-dione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1,3-dihydroxybenzo[f]isoindole-4,9-dione is O=C1c2ccccc2C(=O)c2c1c(O)n(Cc1ccc(F)cc1)c2O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1,3-dihydroxybenzo[f]isoindole-4,9-dione?
The InChIKey is XNZRMEVTJFHJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FNO4/c20-11-7-5-10(6-8-11)9-21-18(24)14-15(19(21)25)17(23)13-4-2-1-3-12(13)16(14)22/h1-8,24-25H,9H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-1,3-dihydroxybenzo[f]isoindole-4,9-dione?
2-[(4-fluorophenyl)methyl]-1,3-dihydroxybenzo[f]isoindole-4,9-dione has a molecular weight of 337.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1,3-dihydroxybenzo[f]isoindole-4,9-dione is sourced from PubChem (CID 135405807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).