2-[(1R,2R)-2,3,3-trimethyl-1-phenylbutyl]-1-benzofuran

C21H24O — CID 101400046

IUPAC2-[(1R,2R)-2,3,3-trimethyl-1-phenylbutyl]-1-benzofuran
SMILESC[C@H]([C@H](c1ccccc1)c1cc2ccccc2o1)C(C)(C)C
InChIInChI=1S/C21H24O/c1-15(21(2,3)4)20(16-10-6-5-7-11-16)19-14-17-12-8-9-13-18(17)22-19/h5-15,20H,1-4H3/t15-,20-/m1/s1
InChIKeyVXOCSLYNCKOHQX-FOIQADDNSA-N
MW292.42 g/mol
LogP6.25
Rot. Bonds3

About 2-[(1R,2R)-2,3,3-trimethyl-1-phenylbutyl]-1-benzofuran

2-[(1R,2R)-2,3,3-trimethyl-1-phenylbutyl]-1-benzofuran (PubChem CID 101400046) has the molecular formula C21H24O and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-[(1R,2R)-2,3,3-trimethyl-1-phenylbutyl]-1-benzofuran.

Molecular Properties

Compound Name2-[(1R,2R)-2,3,3-trimethyl-1-phenylbutyl]-1-benzofuran
PubChem CID101400046
Molecular FormulaC21H24O
Molecular Weight292.42 g/mol
Exact Mass292.18
IUPAC Name2-[(1R,2R)-2,3,3-trimethyl-1-phenylbutyl]-1-benzofuran
SMILESC[C@H]([C@H](c1ccccc1)c1cc2ccccc2o1)C(C)(C)C
InChIInChI=1S/C21H24O/c1-15(21(2,3)4)20(16-10-6-5-7-11-16)19-14-17-12-8-9-13-18(17)22-19/h5-15,20H,1-4H3/t15-,20-/m1/s1
InChIKeyVXOCSLYNCKOHQX-FOIQADDNSA-N
XLogP6.25
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(1R)-3-methyl-1-phenylbutyl]-1-benzofuran
CID 134949472
1-(1-benzofuran-2-yl)-3-phenylbutan-1-ol
CID 114723712
(1R)-1-(1-benzofuran-2-yl)ethanamine;hydrochloride
CID 75525569
2-butan-2-yl-1-benzofuran
CID 12065919
(2S)-2-[1-(1-benzofuran-2-yl)ethylamino]-2-phenylethanol
CID 103784129
1-(1-benzofuran-2-yl)-N-methyl-2-phenylbutan-1-amine
CID 105044033
1-(1-benzofuran-2-yl)-2-tert-butylsulfanylethanamine
CID 64614485
1-(1-benzofuran-2-yl)-3,5,5-trimethylhexan-1-ol
CID 115836093
4-[1-benzofuran-2-yl(phenyl)methyl]-1,2,4-triazole
CID 57079600
1-[1-benzofuran-2-yl(phenyl)methyl]pyrrolidine
CID 71560868
1-(1-benzofuran-2-yl)ethanesulfonic acid
CID 87653215
1-(1-benzofuran-2-yl)-2,2-difluoro-N-methylethanamine
CID 103759858

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2,3,3-trimethyl-1-phenylbutyl]-1-benzofuran?
The IUPAC name of 2-[(1R,2R)-2,3,3-trimethyl-1-phenylbutyl]-1-benzofuran (CID 101400046) is 2-[(1R,2R)-2,3,3-trimethyl-1-phenylbutyl]-1-benzofuran.
What is the SMILES notation for 2-[(1R,2R)-2,3,3-trimethyl-1-phenylbutyl]-1-benzofuran?
The canonical SMILES for 2-[(1R,2R)-2,3,3-trimethyl-1-phenylbutyl]-1-benzofuran is C[C@H]([C@H](c1ccccc1)c1cc2ccccc2o1)C(C)(C)C.
What is the InChIKey of 2-[(1R,2R)-2,3,3-trimethyl-1-phenylbutyl]-1-benzofuran?
The InChIKey is VXOCSLYNCKOHQX-FOIQADDNSA-N. The full InChI is InChI=1S/C21H24O/c1-15(21(2,3)4)20(16-10-6-5-7-11-16)19-14-17-12-8-9-13-18(17)22-19/h5-15,20H,1-4H3/t15-,20-/m1/s1.
What are the key properties of 2-[(1R,2R)-2,3,3-trimethyl-1-phenylbutyl]-1-benzofuran?
2-[(1R,2R)-2,3,3-trimethyl-1-phenylbutyl]-1-benzofuran has a molecular weight of 292.42 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2,3,3-trimethyl-1-phenylbutyl]-1-benzofuran is sourced from PubChem (CID 101400046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).