3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one

C19H18O3 — CID 15619731

IUPAC3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one
SMILESCc1cc(C)c(C(=O)CC2OC(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C19H18O3/c1-11-8-12(2)18(13(3)9-11)16(20)10-17-14-6-4-5-7-15(14)19(21)22-17/h4-9,17H,10H2,1-3H3
InChIKeyIJYLWUSTXSHBKP-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.10
Rot. Bonds3

About 3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one

3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one (PubChem CID 15619731) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one
PubChem CID15619731
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one
SMILESCc1cc(C)c(C(=O)CC2OC(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C19H18O3/c1-11-8-12(2)18(13(3)9-11)16(20)10-17-14-6-4-5-7-15(14)19(21)22-17/h4-9,17H,10H2,1-3H3
InChIKeyIJYLWUSTXSHBKP-UHFFFAOYSA-N
XLogP4.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-methylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 127046240
(3R)-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 2187607
N,N-dimethyl-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 16741594
(3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 6925216
3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 54557296
N-(4-fluoro-2-methylphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 8863756
3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one
CID 54341151
4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile
CID 66550928
N-[2-(3-methylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 96548553
N-[2-(3-methylphenyl)ethyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 96548552
3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 2731394
(3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 2477905

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one (CID 15619731) is 3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one is Cc1cc(C)c(C(=O)CC2OC(=O)c3ccccc32)c(C)c1.
What is the InChIKey of 3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one?
The InChIKey is IJYLWUSTXSHBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-11-8-12(2)18(13(3)9-11)16(20)10-17-14-6-4-5-7-15(14)19(21)22-17/h4-9,17H,10H2,1-3H3.
What are the key properties of 3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one?
3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one has a molecular weight of 294.35 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 15619731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).