7-ethyl-3-(2-hydroxy-3-methylphenyl)-3H-1-benzofuran-2-one

C17H15O3+ — CID 21348413

IUPAC7-ethyl-3-(2-hydroxy-3-methylphenyl)-3H-1-benzofuran-2-one
SMILES[CH2+]Cc1cccc2c1OC(=O)C2c1cccc(C)c1O
InChIInChI=1S/C17H14O3/c1-3-11-7-5-9-13-14(17(19)20-16(11)13)12-8-4-6-10(2)15(12)18/h4-9,14H,1,3H2,2H3/p+1
InChIKeyOCOSQKQAHNDXLH-UHFFFAOYSA-O
MW267.30 g/mol
LogP3.13
Rot. Bonds2

About 7-ethyl-3-(2-hydroxy-3-methylphenyl)-3H-1-benzofuran-2-one

7-ethyl-3-(2-hydroxy-3-methylphenyl)-3H-1-benzofuran-2-one (PubChem CID 21348413) has the molecular formula C17H15O3+ and a molecular weight of 267.30 g/mol. Its IUPAC name is 7-ethyl-3-(2-hydroxy-3-methylphenyl)-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name7-ethyl-3-(2-hydroxy-3-methylphenyl)-3H-1-benzofuran-2-one
PubChem CID21348413
Molecular FormulaC17H15O3+
Molecular Weight267.30 g/mol
Exact Mass267.10
IUPAC Name7-ethyl-3-(2-hydroxy-3-methylphenyl)-3H-1-benzofuran-2-one
SMILES[CH2+]Cc1cccc2c1OC(=O)C2c1cccc(C)c1O
InChIInChI=1S/C17H14O3/c1-3-11-7-5-9-13-14(17(19)20-16(11)13)12-8-4-6-10(2)15(12)18/h4-9,14H,1,3H2,2H3/p+1
InChIKeyOCOSQKQAHNDXLH-UHFFFAOYSA-O
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Fenoprofen
CID 3342
Acetoxytetramethylbutylphenyl tetramethylbutylbenzofuranone
CID 154218
4-tert-Butyl-2-(5-tert-butyl-2-oxo-3H-benzofuran-3-yl)phenyl-3,5-di-tert-butyl-4-hydroxybenzoate
CID 72942006
3-Phenyl-2-benzofuranone
CID 226652
4',6-Dihydroxy-4-Methoxyisoaurone
CID 46848332
Xylocoumarol
CID 54689809
5-Hydroxybenzofuran-2-one
CID 75898
(R)-Fenoprofen
CID 41097863
Rhuscholide A
CID 16655065
4,6-Dimethyl-3(4'-hydroxyphenyl)coumarin
CID 688791
5-methyl-3-phenyl-1-benzofuran-2(3H)-one
CID 3504521
3-methyl-6-phenyl-3H-1-benzofuran-2-one
CID 10036570

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-(2-hydroxy-3-methylphenyl)-3H-1-benzofuran-2-one?
The IUPAC name of 7-ethyl-3-(2-hydroxy-3-methylphenyl)-3H-1-benzofuran-2-one (CID 21348413) is 7-ethyl-3-(2-hydroxy-3-methylphenyl)-3H-1-benzofuran-2-one.
What is the SMILES notation for 7-ethyl-3-(2-hydroxy-3-methylphenyl)-3H-1-benzofuran-2-one?
The canonical SMILES for 7-ethyl-3-(2-hydroxy-3-methylphenyl)-3H-1-benzofuran-2-one is [CH2+]Cc1cccc2c1OC(=O)C2c1cccc(C)c1O.
What is the InChIKey of 7-ethyl-3-(2-hydroxy-3-methylphenyl)-3H-1-benzofuran-2-one?
The InChIKey is OCOSQKQAHNDXLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14O3/c1-3-11-7-5-9-13-14(17(19)20-16(11)13)12-8-4-6-10(2)15(12)18/h4-9,14H,1,3H2,2H3/p+1.
What are the key properties of 7-ethyl-3-(2-hydroxy-3-methylphenyl)-3H-1-benzofuran-2-one?
7-ethyl-3-(2-hydroxy-3-methylphenyl)-3H-1-benzofuran-2-one has a molecular weight of 267.30 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-(2-hydroxy-3-methylphenyl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 21348413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).