3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one

C20H20O4 — CID 54557296

IUPAC3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESCCCOc1ccc(C)cc1C(=O)CC1OC(=O)c2ccccc21
InChIInChI=1S/C20H20O4/c1-3-10-23-18-9-8-13(2)11-16(18)17(21)12-19-14-6-4-5-7-15(14)20(22)24-19/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyZOBLMCHLOAMHKD-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.27
Rot. Bonds6

About 3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one

3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one (PubChem CID 54557296) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
PubChem CID54557296
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESCCCOc1ccc(C)cc1C(=O)CC1OC(=O)c2ccccc21
InChIInChI=1S/C20H20O4/c1-3-10-23-18-9-8-13(2)11-16(18)17(21)12-19-14-6-4-5-7-15(14)20(22)24-19/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyZOBLMCHLOAMHKD-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one
CID 15619731
3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one
CID 82051946
1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 50889220
5-methyl-2-(2-propoxyphenoxy)benzoic acid
CID 62514617
N,N-dimethyl-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 16741594
1-(5-methyl-2-propoxyphenyl)-2-piperazin-1-ylethanone
CID 82263418
(5-methyl-2-propoxyphenyl)-thiophen-2-ylmethanone
CID 82051969
N-[2-(3-methylphenyl)ethyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 96548552
3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 10317603
2-cyclopropyl-1-(2-propoxyphenyl)ethanone
CID 104659396
(2-methoxy-4-methylphenyl)-(2-propoxyphenyl)methanone
CID 106790144
2,5-dimethyl-N-(2-propoxyphenyl)benzamide
CID 78772580

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one (CID 54557296) is 3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one is CCCOc1ccc(C)cc1C(=O)CC1OC(=O)c2ccccc21.
What is the InChIKey of 3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The InChIKey is ZOBLMCHLOAMHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-3-10-23-18-9-8-13(2)11-16(18)17(21)12-19-14-6-4-5-7-15(14)20(22)24-19/h4-9,11,19H,3,10,12H2,1-2H3.
What are the key properties of 3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one has a molecular weight of 324.38 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 54557296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).