5,7-ditert-butyl-3-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3H-1-benzofuran-2-one

C24H32O2 — CID 140510254

IUPAC5,7-ditert-butyl-3-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3H-1-benzofuran-2-one
SMILESCC1C=CC=CC1(C)C1C(=O)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C
InChIInChI=1S/C24H32O2/c1-15-11-9-10-12-24(15,8)19-17-13-16(22(2,3)4)14-18(23(5,6)7)20(17)26-21(19)25/h9-15,19H,1-8H3
InChIKeyVOULBGBLCFVMFP-UHFFFAOYSA-N
MW352.52 g/mol
LogP6.05
Rot. Bonds1

About 5,7-ditert-butyl-3-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3H-1-benzofuran-2-one

5,7-ditert-butyl-3-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3H-1-benzofuran-2-one (PubChem CID 140510254) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5,7-ditert-butyl-3-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3H-1-benzofuran-2-one
PubChem CID140510254
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Name5,7-ditert-butyl-3-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3H-1-benzofuran-2-one
SMILESCC1C=CC=CC1(C)C1C(=O)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C
InChIInChI=1S/C24H32O2/c1-15-11-9-10-12-24(15,8)19-17-13-16(22(2,3)4)14-18(23(5,6)7)20(17)26-21(19)25/h9-15,19H,1-8H3
InChIKeyVOULBGBLCFVMFP-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 56.05
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-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3H-1-benzofuran-2-one?
The IUPAC name of 5,7-ditert-butyl-3-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3H-1-benzofuran-2-one (CID 140510254) is 5,7-ditert-butyl-3-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3H-1-benzofuran-2-one.
What is the SMILES notation for 5,7-ditert-butyl-3-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3H-1-benzofuran-2-one?
The canonical SMILES for 5,7-ditert-butyl-3-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3H-1-benzofuran-2-one is CC1C=CC=CC1(C)C1C(=O)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C.
What is the InChIKey of 5,7-ditert-butyl-3-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3H-1-benzofuran-2-one?
The InChIKey is VOULBGBLCFVMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O2/c1-15-11-9-10-12-24(15,8)19-17-13-16(22(2,3)4)14-18(23(5,6)7)20(17)26-21(19)25/h9-15,19H,1-8H3.
What are the key properties of 5,7-ditert-butyl-3-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3H-1-benzofuran-2-one?
5,7-ditert-butyl-3-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3H-1-benzofuran-2-one has a molecular weight of 352.52 g/mol, XLogP of 6.05, 1 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-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 140510254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).