4-tert-butyl-1,1,2,2,5-pentamethylbenzo[e][1]benzofuran

C21H28O — CID 165167993

IUPAC4-tert-butyl-1,1,2,2,5-pentamethylbenzo[e][1]benzofuran
SMILESCc1c(C(C)(C)C)c2c(c3ccccc13)C(C)(C)C(C)(C)O2
InChIInChI=1S/C21H28O/c1-13-14-11-9-10-12-15(14)17-18(16(13)19(2,3)4)22-21(7,8)20(17,5)6/h9-12H,1-8H3
InChIKeySHNRTEBOCYCREW-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.89
Rot. Bonds

About 4-tert-butyl-1,1,2,2,5-pentamethylbenzo[e][1]benzofuran

4-tert-butyl-1,1,2,2,5-pentamethylbenzo[e][1]benzofuran (PubChem CID 165167993) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 4-tert-butyl-1,1,2,2,5-pentamethylbenzo[e][1]benzofuran.

Molecular Properties

Compound Name4-tert-butyl-1,1,2,2,5-pentamethylbenzo[e][1]benzofuran
PubChem CID165167993
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name4-tert-butyl-1,1,2,2,5-pentamethylbenzo[e][1]benzofuran
SMILESCc1c(C(C)(C)C)c2c(c3ccccc13)C(C)(C)C(C)(C)O2
InChIInChI=1S/C21H28O/c1-13-14-11-9-10-12-15(14)17-18(16(13)19(2,3)4)22-21(7,8)20(17,5)6/h9-12H,1-8H3
InChIKeySHNRTEBOCYCREW-UHFFFAOYSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9-tert-butyl-10-methylanthracene
CID 58161441
1,4-ditert-butyl-2,3-dimethylnaphthalene
CID 163647560
2,2,3,3,10-pentamethylphenanthro[9,10-b][1,4]dioxine
CID 54189481
ethane;2,2,3,3-tetramethyl-1-benzofuran
CID 144945453
2,2,5,6-tetramethylbenzo[h]chromene
CID 21339666
2-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)pyridine
CID 140899415
1-tert-butyl-3-methyl-2,4-diphenylnaphthalene
CID 10569884
1-tert-butyl-5-fluoronaphthalene
CID 14176344
1-tert-butyl-2-methylnaphthalene
CID 3019593
9,10-bis(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)anthracene
CID 150900181
9-tert-butyl-10-methyl-1,2,3,4-tetrahydrophenanthrene
CID 10634606
2,2-dimethylpropane;triphenylene
CID 143354437

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,1,2,2,5-pentamethylbenzo[e][1]benzofuran?
The IUPAC name of 4-tert-butyl-1,1,2,2,5-pentamethylbenzo[e][1]benzofuran (CID 165167993) is 4-tert-butyl-1,1,2,2,5-pentamethylbenzo[e][1]benzofuran.
What is the SMILES notation for 4-tert-butyl-1,1,2,2,5-pentamethylbenzo[e][1]benzofuran?
The canonical SMILES for 4-tert-butyl-1,1,2,2,5-pentamethylbenzo[e][1]benzofuran is Cc1c(C(C)(C)C)c2c(c3ccccc13)C(C)(C)C(C)(C)O2.
What is the InChIKey of 4-tert-butyl-1,1,2,2,5-pentamethylbenzo[e][1]benzofuran?
The InChIKey is SHNRTEBOCYCREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-13-14-11-9-10-12-15(14)17-18(16(13)19(2,3)4)22-21(7,8)20(17,5)6/h9-12H,1-8H3.
What are the key properties of 4-tert-butyl-1,1,2,2,5-pentamethylbenzo[e][1]benzofuran?
4-tert-butyl-1,1,2,2,5-pentamethylbenzo[e][1]benzofuran has a molecular weight of 296.45 g/mol, XLogP of 5.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,1,2,2,5-pentamethylbenzo[e][1]benzofuran is sourced from PubChem (CID 165167993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).