[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate

C29H38O4 — CID 140997276

IUPAC[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate
SMILESCCCCC(=O)Oc1c(C)cc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc1C
InChIInChI=1S/C29H38O4/c1-10-11-12-23(30)32-25-17(2)13-19(14-18(25)3)24-21-15-20(28(4,5)6)16-22(29(7,8)9)26(21)33-27(24)31/h13-16,24H,10-12H2,1-9H3
InChIKeyRUSAFGGZMIEKBF-UHFFFAOYSA-N
MW450.62 g/mol
LogP7.04
Rot. Bonds5

About [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate

[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate (PubChem CID 140997276) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate.

Molecular Properties

Compound Name[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate
PubChem CID140997276
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate
SMILESCCCCC(=O)Oc1c(C)cc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc1C
InChIInChI=1S/C29H38O4/c1-10-11-12-23(30)32-25-17(2)13-19(14-18(25)3)24-21-15-20(28(4,5)6)16-22(29(7,8)9)26(21)33-27(24)31/h13-16,24H,10-12H2,1-9H3
InChIKeyRUSAFGGZMIEKBF-UHFFFAOYSA-N
XLogP7.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate with MolForge

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Launch Full Analysis

Related Compounds

butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one
CID 174782396
(3S)-5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one
CID 121493103
5,7-ditert-butyl-3-[3,5-dimethyl-4-[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one
CID 137398584
5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one
CID 168735004
[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate
CID 170555094
5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one
CID 22948148
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
5,7-ditert-butyl-3-(3,4-dihydroxyphenyl)-3H-1-benzofuran-2-one
CID 166928805
bis[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] (2,4-ditert-butylphenyl) phosphate;bis[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] phenyl phosphate
CID 161351881
5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one
CID 22948125
(2S)-2-amino-4-[2-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethoxy]-4-oxobutanoic acid
CID 102257709
2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate
CID 18508411

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate?
The IUPAC name of [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate (CID 140997276) is [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate.
What is the SMILES notation for [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate?
The canonical SMILES for [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate is CCCCC(=O)Oc1c(C)cc(C2C(=O)Oc3c2cc(C(C)(C)C)cc3C(C)(C)C)cc1C.
What is the InChIKey of [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate?
The InChIKey is RUSAFGGZMIEKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O4/c1-10-11-12-23(30)32-25-17(2)13-19(14-18(25)3)24-21-15-20(28(4,5)6)16-22(29(7,8)9)26(21)33-27(24)31/h13-16,24H,10-12H2,1-9H3.
What are the key properties of [4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate?
[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate has a molecular weight of 450.62 g/mol, XLogP of 7.04, 5 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)-2,6-dimethylphenyl] pentanoate is sourced from PubChem (CID 140997276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).