3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one

C24H30O2 — CID 56846395

IUPAC3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one
SMILESCCCCc1c(-c2ccc(C)cc2C)ccc2c1C(CCCC)C(=O)O2
InChIInChI=1S/C24H30O2/c1-5-7-9-20-19(18-12-11-16(3)15-17(18)4)13-14-22-23(20)21(10-8-6-2)24(25)26-22/h11-15,21H,5-10H2,1-4H3
InChIKeyBNAOQKULFPHAHL-UHFFFAOYSA-N
MW350.50 g/mol
LogP6.51
Rot. Bonds7

About 3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one

3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one (PubChem CID 56846395) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is 3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one
PubChem CID56846395
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one
SMILESCCCCc1c(-c2ccc(C)cc2C)ccc2c1C(CCCC)C(=O)O2
InChIInChI=1S/C24H30O2/c1-5-7-9-20-19(18-12-11-16(3)15-17(18)4)13-14-22-23(20)21(10-8-6-2)24(25)26-22/h11-15,21H,5-10H2,1-4H3
InChIKeyBNAOQKULFPHAHL-UHFFFAOYSA-N
XLogP6.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one?
The IUPAC name of 3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one (CID 56846395) is 3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one.
What is the SMILES notation for 3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one?
The canonical SMILES for 3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one is CCCCc1c(-c2ccc(C)cc2C)ccc2c1C(CCCC)C(=O)O2.
What is the InChIKey of 3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one?
The InChIKey is BNAOQKULFPHAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2/c1-5-7-9-20-19(18-12-11-16(3)15-17(18)4)13-14-22-23(20)21(10-8-6-2)24(25)26-22/h11-15,21H,5-10H2,1-4H3.
What are the key properties of 3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one?
3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one has a molecular weight of 350.50 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-5-(2,4-dimethylphenyl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 56846395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).