2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one

C16H15NO3 — CID 56926244

IUPAC2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one
SMILESCc1ccc(C)n1C(=O)CC1Oc2ccccc2C1=O
InChIInChI=1S/C16H15NO3/c1-10-7-8-11(2)17(10)15(18)9-14-16(19)12-5-3-4-6-13(12)20-14/h3-8,14H,9H2,1-2H3
InChIKeyYBRKSQFSQOLYER-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.78
Rot. Bonds2

About 2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one

2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one (PubChem CID 56926244) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one
PubChem CID56926244
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one
SMILESCc1ccc(C)n1C(=O)CC1Oc2ccccc2C1=O
InChIInChI=1S/C16H15NO3/c1-10-7-8-11(2)17(10)15(18)9-14-16(19)12-5-3-4-6-13(12)20-14/h3-8,14H,9H2,1-2H3
InChIKeyYBRKSQFSQOLYER-UHFFFAOYSA-N
XLogP2.78
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one?
The IUPAC name of 2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one (CID 56926244) is 2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one.
What is the SMILES notation for 2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one?
The canonical SMILES for 2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one is Cc1ccc(C)n1C(=O)CC1Oc2ccccc2C1=O.
What is the InChIKey of 2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one?
The InChIKey is YBRKSQFSQOLYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-10-7-8-11(2)17(10)15(18)9-14-16(19)12-5-3-4-6-13(12)20-14/h3-8,14H,9H2,1-2H3.
What are the key properties of 2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one?
2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one has a molecular weight of 269.30 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one is sourced from PubChem (CID 56926244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).