3-(3,5-dimethylphenyl)-5,7-bis(2-methylpropyl)-3H-1-benzofuran-2-one

C24H30O2 — CID 174721309

IUPAC3-(3,5-dimethylphenyl)-5,7-bis(2-methylpropyl)-3H-1-benzofuran-2-one
SMILESCc1cc(C)cc(C2C(=O)Oc3c(CC(C)C)cc(CC(C)C)cc32)c1
InChIInChI=1S/C24H30O2/c1-14(2)7-18-12-20(8-15(3)4)23-21(13-18)22(24(25)26-23)19-10-16(5)9-17(6)11-19/h9-15,22H,7-8H2,1-6H3
InChIKeyZLWUEMUHPMKVHV-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.75
Rot. Bonds5

About 3-(3,5-dimethylphenyl)-5,7-bis(2-methylpropyl)-3H-1-benzofuran-2-one

3-(3,5-dimethylphenyl)-5,7-bis(2-methylpropyl)-3H-1-benzofuran-2-one (PubChem CID 174721309) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-5,7-bis(2-methylpropyl)-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-5,7-bis(2-methylpropyl)-3H-1-benzofuran-2-one
PubChem CID174721309
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name3-(3,5-dimethylphenyl)-5,7-bis(2-methylpropyl)-3H-1-benzofuran-2-one
SMILESCc1cc(C)cc(C2C(=O)Oc3c(CC(C)C)cc(CC(C)C)cc32)c1
InChIInChI=1S/C24H30O2/c1-14(2)7-18-12-20(8-15(3)4)23-21(13-18)22(24(25)26-23)19-10-16(5)9-17(6)11-19/h9-15,22H,7-8H2,1-6H3
InChIKeyZLWUEMUHPMKVHV-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.75
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-(3,5-dimethylphenyl)-5,7-bis(2-methylpropyl)-3H-1-benzofuran-2-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-5,7-bis(2-methylpropyl)-3H-1-benzofuran-2-one (CID 174721309) is 3-(3,5-dimethylphenyl)-5,7-bis(2-methylpropyl)-3H-1-benzofuran-2-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-5,7-bis(2-methylpropyl)-3H-1-benzofuran-2-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-5,7-bis(2-methylpropyl)-3H-1-benzofuran-2-one is Cc1cc(C)cc(C2C(=O)Oc3c(CC(C)C)cc(CC(C)C)cc32)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-5,7-bis(2-methylpropyl)-3H-1-benzofuran-2-one?
The InChIKey is ZLWUEMUHPMKVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2/c1-14(2)7-18-12-20(8-15(3)4)23-21(13-18)22(24(25)26-23)19-10-16(5)9-17(6)11-19/h9-15,22H,7-8H2,1-6H3.
What are the key properties of 3-(3,5-dimethylphenyl)-5,7-bis(2-methylpropyl)-3H-1-benzofuran-2-one?
3-(3,5-dimethylphenyl)-5,7-bis(2-methylpropyl)-3H-1-benzofuran-2-one has a molecular weight of 350.50 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-5,7-bis(2-methylpropyl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 174721309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).