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

C32H44O4 — CID 89155984

IUPAC[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cc(C(C)(C)CC(C)(C)C)ccc1C1C(=O)Oc2ccc(C(C)(C)CC(C)(C)C)cc21
InChIInChI=1S/C32H44O4/c1-20(33)35-26-17-22(32(10,11)19-30(5,6)7)12-14-23(26)27-24-16-21(13-15-25(24)36-28(27)34)31(8,9)18-29(2,3)4/h12-17,27H,18-19H2,1-11H3
InChIKeyOEODZRGVRSIHFR-UHFFFAOYSA-N
MW492.70 g/mol
LogP8.09
Rot. Bonds6

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

[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl] acetate (PubChem CID 89155984) has the molecular formula C32H44O4 and a molecular weight of 492.70 g/mol. Its IUPAC name is [2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl] acetate
PubChem CID89155984
Molecular FormulaC32H44O4
Molecular Weight492.70 g/mol
Exact Mass492.32
IUPAC Name[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cc(C(C)(C)CC(C)(C)C)ccc1C1C(=O)Oc2ccc(C(C)(C)CC(C)(C)C)cc21
InChIInChI=1S/C32H44O4/c1-20(33)35-26-17-22(32(10,11)19-30(5,6)7)12-14-23(26)27-24-16-21(13-15-25(24)36-28(27)34)31(8,9)18-29(2,3)4/h12-17,27H,18-19H2,1-11H3
InChIKeyOEODZRGVRSIHFR-UHFFFAOYSA-N
XLogP8.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 58.09
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

[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate
CID 159121070
[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] [4-(2-methylbutan-2-yl)-2-[5-(2-methylbutan-2-yl)-2-oxo-3H-1-benzofuran-3-yl]phenyl] [2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite
CID 126668393
[5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate
CID 21344710
[4-tert-butyl-2-[(3R)-5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl]phenyl] bis[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphite
CID 135226053
3-(2-methoxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one
CID 20648313
2-ethyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine
CID 64661215
2-[2-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenoxy]ethyl acetate
CID 18508411
[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate
CID 170555094
2-methyl-5-(2,4,4-trimethylpentan-2-yl)-1-benzofuran-3-one
CID 63398771
5,7-ditert-butyl-3-[3-tert-butyl-5-methyl-4-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]-3H-1-benzofuran-2-one;tris[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphate;tris[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] phosphate;tris[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate
CID 159143856
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate
CID 21344702

Frequently Asked Questions

What is the IUPAC name of [2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl] acetate?
The IUPAC name of [2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl] acetate (CID 89155984) is [2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl] acetate.
What is the SMILES notation for [2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl] acetate?
The canonical SMILES for [2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl] acetate is CC(=O)Oc1cc(C(C)(C)CC(C)(C)C)ccc1C1C(=O)Oc2ccc(C(C)(C)CC(C)(C)C)cc21.
What is the InChIKey of [2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl] acetate?
The InChIKey is OEODZRGVRSIHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O4/c1-20(33)35-26-17-22(32(10,11)19-30(5,6)7)12-14-23(26)27-24-16-21(13-15-25(24)36-28(27)34)31(8,9)18-29(2,3)4/h12-17,27H,18-19H2,1-11H3.
What are the key properties of [2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl] acetate?
[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl] acetate has a molecular weight of 492.70 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-5-(2,4,4-trimethylpentan-2-yl)phenyl] acetate is sourced from PubChem (CID 89155984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).