5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one

C26H34O2 — CID 59651252

IUPAC5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one
SMILESCc1cc(C(C)C)ccc1C1C(=O)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C
InChIInChI=1S/C26H34O2/c1-15(2)17-10-11-19(16(3)12-17)22-20-13-18(25(4,5)6)14-21(26(7,8)9)23(20)28-24(22)27/h10-15,22H,1-9H3
InChIKeyQOGRGPBPRIXPQC-UHFFFAOYSA-N
MW378.56 g/mol
LogP6.76
Rot. Bonds2

About 5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one

5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one (PubChem CID 59651252) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one
PubChem CID59651252
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one
SMILESCc1cc(C(C)C)ccc1C1C(=O)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C
InChIInChI=1S/C26H34O2/c1-15(2)17-10-11-19(16(3)12-17)22-20-13-18(25(4,5)6)14-21(26(7,8)9)23(20)28-24(22)27/h10-15,22H,1-9H3
InChIKeyQOGRGPBPRIXPQC-UHFFFAOYSA-N
XLogP6.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.76
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-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one?
The IUPAC name of 5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one (CID 59651252) is 5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one.
What is the SMILES notation for 5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one?
The canonical SMILES for 5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one is Cc1cc(C(C)C)ccc1C1C(=O)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C.
What is the InChIKey of 5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one?
The InChIKey is QOGRGPBPRIXPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-15(2)17-10-11-19(16(3)12-17)22-20-13-18(25(4,5)6)14-21(26(7,8)9)23(20)28-24(22)27/h10-15,22H,1-9H3.
What are the key properties of 5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one?
5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one has a molecular weight of 378.56 g/mol, XLogP of 6.76, 2 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-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 59651252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).