3-benzoyl-2-ethoxy-1-(4-fluorophenyl)benzo[f]indole-4,9-dione

C27H18FNO4 — CID 72702669

IUPAC3-benzoyl-2-ethoxy-1-(4-fluorophenyl)benzo[f]indole-4,9-dione
SMILESCCOc1c(C(=O)c2ccccc2)c2c(n1-c1ccc(F)cc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H18FNO4/c1-2-33-27-22(24(30)16-8-4-3-5-9-16)21-23(29(27)18-14-12-17(28)13-15-18)26(32)20-11-7-6-10-19(20)25(21)31/h3-15H,2H2,1H3
InChIKeyGFOSTNYCXHKCTO-UHFFFAOYSA-N
MW439.44 g/mol
LogP5.02
Rot. Bonds5

About 3-benzoyl-2-ethoxy-1-(4-fluorophenyl)benzo[f]indole-4,9-dione

3-benzoyl-2-ethoxy-1-(4-fluorophenyl)benzo[f]indole-4,9-dione (PubChem CID 72702669) has the molecular formula C27H18FNO4 and a molecular weight of 439.44 g/mol. Its IUPAC name is 3-benzoyl-2-ethoxy-1-(4-fluorophenyl)benzo[f]indole-4,9-dione.

Molecular Properties

Compound Name3-benzoyl-2-ethoxy-1-(4-fluorophenyl)benzo[f]indole-4,9-dione
PubChem CID72702669
Molecular FormulaC27H18FNO4
Molecular Weight439.44 g/mol
Exact Mass439.12
IUPAC Name3-benzoyl-2-ethoxy-1-(4-fluorophenyl)benzo[f]indole-4,9-dione
SMILESCCOc1c(C(=O)c2ccccc2)c2c(n1-c1ccc(F)cc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H18FNO4/c1-2-33-27-22(24(30)16-8-4-3-5-9-16)21-23(29(27)18-14-12-17(28)13-15-18)26(32)20-11-7-6-10-19(20)25(21)31/h3-15H,2H2,1H3
InChIKeyGFOSTNYCXHKCTO-UHFFFAOYSA-N
XLogP5.02
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxy-1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)benzo[f]indole-4,9-dione
CID 1252200
Ethyl 3-(4-methoxyphenyl)-2-methyl-4,5-dioxobenzo[e]indole-1-carboxylate
CID 406009
Ethyl 2-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-4,9-dioxobenzo[f]indol-2-yl]acetate
CID 145955780
3-(4-Fluorophenyl)-1-(4-methoxyphenyl)benzo[f]indole-4,9-dione
CID 145950735
1-(4-Fluorophenyl)-3-(4-methoxyphenyl)benzo[f]indole-4,9-dione
CID 145951411
1,3-Bis(4-methoxyphenyl)benzo[f]indole-4,9-dione
CID 145952953
3-(4-Methoxyphenyl)-1-phenylbenzo[f]indole-4,9-dione
CID 145954125
Ethyl 2-[3-(furan-2-yl)-4,9-dioxo-1-phenylbenzo[f]indol-2-yl]acetate
CID 145971705
3-(Furan-2-yl)-1-(4-methoxyphenyl)benzo[f]indole-4,9-dione
CID 145974554
Methyl 1-(2-hydroxyethyl)-2-methoxy-4,9-dioxo-4,9-dihydro-1H-benzo(f)indole-3-carboxylate
CID 335586
Ethyl 2-methyl-4,9-dioxo-1-phenylbenzo[f]indole-3-carboxylate
CID 330126
2-Methoxy-1-methylbenz [f]indole-4,9-dione
CID 12293442

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-ethoxy-1-(4-fluorophenyl)benzo[f]indole-4,9-dione?
The IUPAC name of 3-benzoyl-2-ethoxy-1-(4-fluorophenyl)benzo[f]indole-4,9-dione (CID 72702669) is 3-benzoyl-2-ethoxy-1-(4-fluorophenyl)benzo[f]indole-4,9-dione.
What is the SMILES notation for 3-benzoyl-2-ethoxy-1-(4-fluorophenyl)benzo[f]indole-4,9-dione?
The canonical SMILES for 3-benzoyl-2-ethoxy-1-(4-fluorophenyl)benzo[f]indole-4,9-dione is CCOc1c(C(=O)c2ccccc2)c2c(n1-c1ccc(F)cc1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-benzoyl-2-ethoxy-1-(4-fluorophenyl)benzo[f]indole-4,9-dione?
The InChIKey is GFOSTNYCXHKCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FNO4/c1-2-33-27-22(24(30)16-8-4-3-5-9-16)21-23(29(27)18-14-12-17(28)13-15-18)26(32)20-11-7-6-10-19(20)25(21)31/h3-15H,2H2,1H3.
What are the key properties of 3-benzoyl-2-ethoxy-1-(4-fluorophenyl)benzo[f]indole-4,9-dione?
3-benzoyl-2-ethoxy-1-(4-fluorophenyl)benzo[f]indole-4,9-dione has a molecular weight of 439.44 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-ethoxy-1-(4-fluorophenyl)benzo[f]indole-4,9-dione is sourced from PubChem (CID 72702669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).