5,7-ditert-butyl-3-[3-(2,3-dimethylphenyl)butyl]-3H-1-benzofuran-2-one

C28H38O2 — CID 150222468

IUPAC5,7-ditert-butyl-3-[3-(2,3-dimethylphenyl)butyl]-3H-1-benzofuran-2-one
SMILESCc1cccc(C(C)CCC2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)c1C
InChIInChI=1S/C28H38O2/c1-17-11-10-12-21(19(17)3)18(2)13-14-22-23-15-20(27(4,5)6)16-24(28(7,8)9)25(23)30-26(22)29/h10-12,15-16,18,22H,13-14H2,1-9H3
InChIKeyFTTUEUGMNFEEDW-UHFFFAOYSA-N
MW406.61 g/mol
LogP7.48
Rot. Bonds4

About 5,7-ditert-butyl-3-[3-(2,3-dimethylphenyl)butyl]-3H-1-benzofuran-2-one

5,7-ditert-butyl-3-[3-(2,3-dimethylphenyl)butyl]-3H-1-benzofuran-2-one (PubChem CID 150222468) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-[3-(2,3-dimethylphenyl)butyl]-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5,7-ditert-butyl-3-[3-(2,3-dimethylphenyl)butyl]-3H-1-benzofuran-2-one
PubChem CID150222468
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name5,7-ditert-butyl-3-[3-(2,3-dimethylphenyl)butyl]-3H-1-benzofuran-2-one
SMILESCc1cccc(C(C)CCC2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)c1C
InChIInChI=1S/C28H38O2/c1-17-11-10-12-21(19(17)3)18(2)13-14-22-23-15-20(27(4,5)6)16-24(28(7,8)9)25(23)30-26(22)29/h10-12,15-16,18,22H,13-14H2,1-9H3
InChIKeyFTTUEUGMNFEEDW-UHFFFAOYSA-N
XLogP7.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.48
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 5,7-ditert-butyl-3-[3-(2,3-dimethylphenyl)butyl]-3H-1-benzofuran-2-one?
The IUPAC name of 5,7-ditert-butyl-3-[3-(2,3-dimethylphenyl)butyl]-3H-1-benzofuran-2-one (CID 150222468) is 5,7-ditert-butyl-3-[3-(2,3-dimethylphenyl)butyl]-3H-1-benzofuran-2-one.
What is the SMILES notation for 5,7-ditert-butyl-3-[3-(2,3-dimethylphenyl)butyl]-3H-1-benzofuran-2-one?
The canonical SMILES for 5,7-ditert-butyl-3-[3-(2,3-dimethylphenyl)butyl]-3H-1-benzofuran-2-one is Cc1cccc(C(C)CCC2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)c1C.
What is the InChIKey of 5,7-ditert-butyl-3-[3-(2,3-dimethylphenyl)butyl]-3H-1-benzofuran-2-one?
The InChIKey is FTTUEUGMNFEEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c1-17-11-10-12-21(19(17)3)18(2)13-14-22-23-15-20(27(4,5)6)16-24(28(7,8)9)25(23)30-26(22)29/h10-12,15-16,18,22H,13-14H2,1-9H3.
What are the key properties of 5,7-ditert-butyl-3-[3-(2,3-dimethylphenyl)butyl]-3H-1-benzofuran-2-one?
5,7-ditert-butyl-3-[3-(2,3-dimethylphenyl)butyl]-3H-1-benzofuran-2-one has a molecular weight of 406.61 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-3-[3-(2,3-dimethylphenyl)butyl]-3H-1-benzofuran-2-one is sourced from PubChem (CID 150222468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).