5,7-ditert-butyl-3-(2-ethoxy-4-ethyl-3,5-dimethylphenyl)-1-benzofuran

C28H38O2 — CID 150921014

IUPAC5,7-ditert-butyl-3-(2-ethoxy-4-ethyl-3,5-dimethylphenyl)-1-benzofuran
SMILESCCOc1c(-c2coc3c(C(C)(C)C)cc(C(C)(C)C)cc23)cc(C)c(CC)c1C
InChIInChI=1S/C28H38O2/c1-11-20-17(3)13-21(25(18(20)4)29-12-2)23-16-30-26-22(23)14-19(27(5,6)7)15-24(26)28(8,9)10/h13-16H,11-12H2,1-10H3
InChIKeyLEAKXZFSEJHTMI-UHFFFAOYSA-N
MW406.61 g/mol
LogP8.27
Rot. Bonds4

About 5,7-ditert-butyl-3-(2-ethoxy-4-ethyl-3,5-dimethylphenyl)-1-benzofuran

5,7-ditert-butyl-3-(2-ethoxy-4-ethyl-3,5-dimethylphenyl)-1-benzofuran (PubChem CID 150921014) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-(2-ethoxy-4-ethyl-3,5-dimethylphenyl)-1-benzofuran.

Molecular Properties

Compound Name5,7-ditert-butyl-3-(2-ethoxy-4-ethyl-3,5-dimethylphenyl)-1-benzofuran
PubChem CID150921014
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name5,7-ditert-butyl-3-(2-ethoxy-4-ethyl-3,5-dimethylphenyl)-1-benzofuran
SMILESCCOc1c(-c2coc3c(C(C)(C)C)cc(C(C)(C)C)cc23)cc(C)c(CC)c1C
InChIInChI=1S/C28H38O2/c1-11-20-17(3)13-21(25(18(20)4)29-12-2)23-16-30-26-22(23)14-19(27(5,6)7)15-24(26)28(8,9)10/h13-16H,11-12H2,1-10H3
InChIKeyLEAKXZFSEJHTMI-UHFFFAOYSA-N
XLogP8.27
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5,7-ditert-butyl-1-benzofuran-3-yl)acetate
CID 9158958
1,5-ditert-butyl-2-[3-(2,4-ditert-butyl-6-methylphenyl)propyl]-3-methylbenzene
CID 174153590
3-amino-6,8-ditert-butylchromen-4-one
CID 102172550
3-(3,5-ditert-butyl-2-ethoxyphenyl)propan-1-ol
CID 21199253
tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium
CID 161122899
3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid
CID 21199705
1-tert-butyl-5-ethenyl-2-ethyl-4-methoxy-3-methylbenzene
CID 143947910
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645
(Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid
CID 67497628
chloro-prop-2-ynyl-(2,4,6-tritert-butylphenoxy)phosphane
CID 134879567
2-ethoxy-3-ethyl-1,4-dimethylbenzene
CID 145358805
1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol
CID 72543027

Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-3-(2-ethoxy-4-ethyl-3,5-dimethylphenyl)-1-benzofuran?
The IUPAC name of 5,7-ditert-butyl-3-(2-ethoxy-4-ethyl-3,5-dimethylphenyl)-1-benzofuran (CID 150921014) is 5,7-ditert-butyl-3-(2-ethoxy-4-ethyl-3,5-dimethylphenyl)-1-benzofuran.
What is the SMILES notation for 5,7-ditert-butyl-3-(2-ethoxy-4-ethyl-3,5-dimethylphenyl)-1-benzofuran?
The canonical SMILES for 5,7-ditert-butyl-3-(2-ethoxy-4-ethyl-3,5-dimethylphenyl)-1-benzofuran is CCOc1c(-c2coc3c(C(C)(C)C)cc(C(C)(C)C)cc23)cc(C)c(CC)c1C.
What is the InChIKey of 5,7-ditert-butyl-3-(2-ethoxy-4-ethyl-3,5-dimethylphenyl)-1-benzofuran?
The InChIKey is LEAKXZFSEJHTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c1-11-20-17(3)13-21(25(18(20)4)29-12-2)23-16-30-26-22(23)14-19(27(5,6)7)15-24(26)28(8,9)10/h13-16H,11-12H2,1-10H3.
What are the key properties of 5,7-ditert-butyl-3-(2-ethoxy-4-ethyl-3,5-dimethylphenyl)-1-benzofuran?
5,7-ditert-butyl-3-(2-ethoxy-4-ethyl-3,5-dimethylphenyl)-1-benzofuran has a molecular weight of 406.61 g/mol, XLogP of 8.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-3-(2-ethoxy-4-ethyl-3,5-dimethylphenyl)-1-benzofuran is sourced from PubChem (CID 150921014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).