1-(4-acetyl-1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone

C23H23NO2 — CID 2984760

IUPAC1-(4-acetyl-1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(C(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C23H23NO2/c1-15-21(17(3)25)22(18(4)26)16(2)24(15)23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,23H,1-4H3
InChIKeyQNQSCWZUIJFNKL-UHFFFAOYSA-N
MW345.44 g/mol
LogP5.15
Rot. Bonds5

About 1-(4-acetyl-1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone

1-(4-acetyl-1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 2984760) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-(4-acetyl-1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID2984760
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name1-(4-acetyl-1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(C(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C23H23NO2/c1-15-21(17(3)25)22(18(4)26)16(2)24(15)23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,23H,1-4H3
InChIKeyQNQSCWZUIJFNKL-UHFFFAOYSA-N
XLogP5.15
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-benzhydryl-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
CID 2979096
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CID 804713
acetic acid;cumene
CID 172767405
(3R)-4-methyl-3-phenylpentan-2-one
CID 7018943
[2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate
CID 9199046
1-(10-acetylanthracen-9-yl)ethanone
CID 12739255
1-(4-acetyl-2,3-dihydroxynaphthalen-1-yl)ethanone
CID 57373259
1-(1-benzhydrylindol-5-yl)ethanone
CID 10087707
sodium;propan-2-one;toluene;hydroxide
CID 174689078
acetic acid;2-hydroxy-2-phenylacetic acid
CID 67499056
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
1-iodo-1-phenylpropan-2-one
CID 11322912

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(4-acetyl-1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone (CID 2984760) is 1-(4-acetyl-1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone is CC(=O)c1c(C(C)=O)c(C)n(C(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of 1-(4-acetyl-1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is QNQSCWZUIJFNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-15-21(17(3)25)22(18(4)26)16(2)24(15)23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,23H,1-4H3.
What are the key properties of 1-(4-acetyl-1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone?
1-(4-acetyl-1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 345.44 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2984760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).