[2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate

C26H27NO4 — CID 9199046

IUPAC[2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCC(=O)c1cc(C)n(C(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C26H27NO4/c1-18-16-23(24(29)17-31-25(30)15-14-19(2)28)20(3)27(18)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,16,26H,14-15,17H2,1-3H3
InChIKeyNMQPBAVNGIPVBY-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.84
Rot. Bonds9

About [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate

[2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate (PubChem CID 9199046) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate.

Molecular Properties

Compound Name[2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate
PubChem CID9199046
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name[2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCC(=O)c1cc(C)n(C(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C26H27NO4/c1-18-16-23(24(29)17-31-25(30)15-14-19(2)28)20(3)27(18)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,16,26H,14-15,17H2,1-3H3
InChIKeyNMQPBAVNGIPVBY-UHFFFAOYSA-N
XLogP4.84
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7821351
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326166
[2-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791694
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132631
1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 8021857
[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 7813839
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 16504398
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 7797701
1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7866497
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7224041
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197621
methyl 3-[3-[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7834335

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate?
The IUPAC name of [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate (CID 9199046) is [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate.
What is the SMILES notation for [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate?
The canonical SMILES for [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate is CC(=O)CCC(=O)OCC(=O)c1cc(C)n(C(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate?
The InChIKey is NMQPBAVNGIPVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-18-16-23(24(29)17-31-25(30)15-14-19(2)28)20(3)27(18)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,16,26H,14-15,17H2,1-3H3.
What are the key properties of [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate?
[2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate has a molecular weight of 417.51 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxopentanoate is sourced from PubChem (CID 9199046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).