5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one

C30H42O3 — CID 168735004

IUPAC5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one
SMILESCCCCCCCCOc1ccc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc1
InChIInChI=1S/C30H42O3/c1-8-9-10-11-12-13-18-32-23-16-14-21(15-17-23)26-24-19-22(29(2,3)4)20-25(30(5,6)7)27(24)33-28(26)31/h14-17,19-20,26H,8-13,18H2,1-7H3
InChIKeyWGOFQELESZHOCV-UHFFFAOYSA-N
MW450.66 g/mol
LogP8.07
Rot. Bonds9

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

5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one (PubChem CID 168735004) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one
PubChem CID168735004
Molecular FormulaC30H42O3
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Name5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one
SMILESCCCCCCCCOc1ccc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc1
InChIInChI=1S/C30H42O3/c1-8-9-10-11-12-13-18-32-23-16-14-21(15-17-23)26-24-19-22(29(2,3)4)20-25(30(5,6)7)27(24)33-28(26)31/h14-17,19-20,26H,8-13,18H2,1-7H3
InChIKeyWGOFQELESZHOCV-UHFFFAOYSA-N
XLogP8.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate
CID 140585941
5-tert-butyl-7-ethyl-3-[4-(2-hydroxyethoxy)phenyl]-3H-1-benzofuran-2-one
CID 143246436
butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one
CID 174782396
5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one
CID 166928805
(3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one
CID 121493103
3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one
CID 59197309
[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate
CID 140997276
5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one
CID 22948125
5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane
CID 158736643
1,3,7,9-tetratert-butyl-5-methyl-11-octoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 22709132
9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126094316
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one?
The IUPAC name of 5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one (CID 168735004) is 5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one.
What is the SMILES notation for 5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one?
The canonical SMILES for 5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one is CCCCCCCCOc1ccc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc1.
What is the InChIKey of 5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one?
The InChIKey is WGOFQELESZHOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O3/c1-8-9-10-11-12-13-18-32-23-16-14-21(15-17-23)26-24-19-22(29(2,3)4)20-25(30(5,6)7)27(24)33-28(26)31/h14-17,19-20,26H,8-13,18H2,1-7H3.
What are the key properties of 5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one?
5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one has a molecular weight of 450.66 g/mol, XLogP of 8.07, 9 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-(4-octoxyphenyl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 168735004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).