[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate

C24H28O4 — CID 170555094

IUPAC[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc1
InChIInChI=1S/C24H28O4/c1-14(25)27-17-10-8-15(9-11-17)20-18-12-16(23(2,3)4)13-19(24(5,6)7)21(18)28-22(20)26/h8-13,20H,1-7H3
InChIKeyQHRSBRNBRMBQIN-UHFFFAOYSA-N
MW380.48 g/mol
LogP5.26
Rot. Bonds2

About [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate

[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate (PubChem CID 170555094) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate
PubChem CID170555094
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc1
InChIInChI=1S/C24H28O4/c1-14(25)27-17-10-8-15(9-11-17)20-18-12-16(23(2,3)4)13-19(24(5,6)7)21(18)28-22(20)26/h8-13,20H,1-7H3
InChIKeyQHRSBRNBRMBQIN-UHFFFAOYSA-N
XLogP5.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one
CID 22948148
5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one
CID 168735004
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
(2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid
CID 102257709
(3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one
CID 121493103
5,7-ditert-butyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-1-benzofuran-2-one
CID 19930567
2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate
CID 18508411
5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one
CID 22948125
butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one
CID 174782396
[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate
CID 140997276
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
5,7-ditert-butyl-3-(2-methyl-4-propan-2-ylphenyl)-3H-1-benzofuran-2-one
CID 59651252

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate?
The IUPAC name of [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate (CID 170555094) is [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate.
What is the SMILES notation for [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate?
The canonical SMILES for [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate is CC(=O)Oc1ccc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc1.
What is the InChIKey of [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate?
The InChIKey is QHRSBRNBRMBQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-14(25)27-17-10-8-15(9-11-17)20-18-12-16(23(2,3)4)13-19(24(5,6)7)21(18)28-22(20)26/h8-13,20H,1-7H3.
What are the key properties of [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate?
[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate has a molecular weight of 380.48 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate is sourced from PubChem (CID 170555094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).