5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one

C25H30O3 — CID 19930567

IUPAC5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one
SMILESCC1Cc2cc(C3C(=O)Oc4c3cc(C(C)(C)C)cc4C(C)(C)C)ccc2O1
InChIInChI=1S/C25H30O3/c1-14-10-16-11-15(8-9-20(16)27-14)21-18-12-17(24(2,3)4)13-19(25(5,6)7)22(18)28-23(21)26/h8-9,11-14,21H,10H2,1-7H3
InChIKeyZSPJZUQOELFDBV-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.66
Rot. Bonds1

About 5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one

5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one (PubChem CID 19930567) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one
PubChem CID19930567
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one
SMILESCC1Cc2cc(C3C(=O)Oc4c3cc(C(C)(C)C)cc4C(C)(C)C)ccc2O1
InChIInChI=1S/C25H30O3/c1-14-10-16-11-15(8-9-20(16)27-14)21-18-12-17(24(2,3)4)13-19(25(5,6)7)22(18)28-23(21)26/h8-9,11-14,21H,10H2,1-7H3
InChIKeyZSPJZUQOELFDBV-UHFFFAOYSA-N
XLogP5.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one?
The IUPAC name of 5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one (CID 19930567) is 5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one.
What is the SMILES notation for 5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one?
The canonical SMILES for 5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one is CC1Cc2cc(C3C(=O)Oc4c3cc(C(C)(C)C)cc4C(C)(C)C)ccc2O1.
What is the InChIKey of 5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one?
The InChIKey is ZSPJZUQOELFDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3/c1-14-10-16-11-15(8-9-20(16)27-14)21-18-12-17(24(2,3)4)13-19(25(5,6)7)22(18)28-23(21)26/h8-9,11-14,21H,10H2,1-7H3.
What are the key properties of 5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one?
5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one has a molecular weight of 378.51 g/mol, XLogP of 5.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 19930567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).