1-[4-[3-benzoyl-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone

C25H18FNO4 — CID 91312709

IUPAC1-[4-[3-benzoyl-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(O)c(O)c(C(=O)c3ccccc3)c2-c2ccccc2F)cc1
InChIInChI=1S/C25H18FNO4/c1-15(28)16-11-13-18(14-12-16)27-22(19-9-5-6-10-20(19)26)21(24(30)25(27)31)23(29)17-7-3-2-4-8-17/h2-14,30-31H,1H3
InChIKeyQJIVFWXBVBQVKH-UHFFFAOYSA-N
MW415.42 g/mol
LogP5.13
Rot. Bonds5

About 1-[4-[3-benzoyl-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone

1-[4-[3-benzoyl-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone (PubChem CID 91312709) has the molecular formula C25H18FNO4 and a molecular weight of 415.42 g/mol. Its IUPAC name is 1-[4-[3-benzoyl-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-benzoyl-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone
PubChem CID91312709
Molecular FormulaC25H18FNO4
Molecular Weight415.42 g/mol
Exact Mass415.12
IUPAC Name1-[4-[3-benzoyl-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(O)c(O)c(C(=O)c3ccccc3)c2-c2ccccc2F)cc1
InChIInChI=1S/C25H18FNO4/c1-15(28)16-11-13-18(14-12-16)27-22(19-9-5-6-10-20(19)26)21(24(30)25(27)31)23(29)17-7-3-2-4-8-17/h2-14,30-31H,1H3
InChIKeyQJIVFWXBVBQVKH-UHFFFAOYSA-N
XLogP5.13
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone
CID 90983981
[1-(4-fluorophenyl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-pyridin-3-ylmethanone
CID 91561976
ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate
CID 90839503
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone
CID 157391831
5-benzoyl-4-hydroxy-1,3,6-triphenylpyridin-2-one
CID 54695653
[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
CID 123692641
lithium 1-phenylethanone
CID 22269591
iron;1-phenylethanone
CID 70488357
potassium 1-phenylethanone
CID 19980201
acetic acid;1-phenylethanone
CID 159392478
CID 22025249
CID 22025249

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-benzoyl-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-benzoyl-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone (CID 91312709) is 1-[4-[3-benzoyl-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-benzoyl-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-benzoyl-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone is CC(=O)c1ccc(-n2c(O)c(O)c(C(=O)c3ccccc3)c2-c2ccccc2F)cc1.
What is the InChIKey of 1-[4-[3-benzoyl-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone?
The InChIKey is QJIVFWXBVBQVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FNO4/c1-15(28)16-11-13-18(14-12-16)27-22(19-9-5-6-10-20(19)26)21(24(30)25(27)31)23(29)17-7-3-2-4-8-17/h2-14,30-31H,1H3.
What are the key properties of 1-[4-[3-benzoyl-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone?
1-[4-[3-benzoyl-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone has a molecular weight of 415.42 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-benzoyl-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone is sourced from PubChem (CID 91312709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).