3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran

C25H32O — CID 122129977

IUPAC3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran
SMILESCC(C)CCc1cccc(CCC(C)C)c1Cc1coc2ccccc12
InChIInChI=1S/C25H32O/c1-18(2)12-14-20-8-7-9-21(15-13-19(3)4)24(20)16-22-17-26-25-11-6-5-10-23(22)25/h5-11,17-19H,12-16H2,1-4H3
InChIKeyWGHIQAUVOVZDPP-UHFFFAOYSA-N
MW348.53 g/mol
LogP7.20
Rot. Bonds8

About 3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran

3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran (PubChem CID 122129977) has the molecular formula C25H32O and a molecular weight of 348.53 g/mol. Its IUPAC name is 3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran.

Molecular Properties

Compound Name3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran
PubChem CID122129977
Molecular FormulaC25H32O
Molecular Weight348.53 g/mol
Exact Mass348.25
IUPAC Name3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran
SMILESCC(C)CCc1cccc(CCC(C)C)c1Cc1coc2ccccc12
InChIInChI=1S/C25H32O/c1-18(2)12-14-20-8-7-9-21(15-13-19(3)4)24(20)16-22-17-26-25-11-6-5-10-23(22)25/h5-11,17-19H,12-16H2,1-4H3
InChIKeyWGHIQAUVOVZDPP-UHFFFAOYSA-N
XLogP7.20
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[3-(4-azaniumylbutyl)-2-(1-benzofuran-3-ylmethyl)phenyl]butylazanium dichloride
CID 122129951
3-(naphthalen-1-ylmethyl)-1-benzofuran
CID 132539369
N-(1-benzofuran-3-ylmethyl)-5-methylhexan-1-amine
CID 113287372
4-(1-benzofuran-3-yl)-N-ethylbutan-2-amine
CID 80703561
1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
2-N-(1-benzofuran-3-ylmethyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 80701303
N-[2-(1-benzofuran-3-yl)ethyl]-2-hydroxypropanamide
CID 115140987
3-(3-methylbutyl)-5-(2-methylpropyl)-1-benzofuran
CID 176774922
4-(3-methylbutyl)-1,3-benzoxazole
CID 91502984
N-(1-benzofuran-3-ylmethyl)pent-4-yn-2-amine
CID 115750447
N-[2-(1-benzofuran-3-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206607
1,3-bis(3-methylbutyl)benzene;ethane
CID 159024866

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran?
The IUPAC name of 3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran (CID 122129977) is 3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran.
What is the SMILES notation for 3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran?
The canonical SMILES for 3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran is CC(C)CCc1cccc(CCC(C)C)c1Cc1coc2ccccc12.
What is the InChIKey of 3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran?
The InChIKey is WGHIQAUVOVZDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O/c1-18(2)12-14-20-8-7-9-21(15-13-19(3)4)24(20)16-22-17-26-25-11-6-5-10-23(22)25/h5-11,17-19H,12-16H2,1-4H3.
What are the key properties of 3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran?
3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran has a molecular weight of 348.53 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-bis(3-methylbutyl)phenyl]methyl]-1-benzofuran is sourced from PubChem (CID 122129977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).