(3R,5S)-5-(1-benzofuran-2-yl)-3-phenylheptan-1-ol

C21H24O2 — CID 155814254

IUPAC(3R,5S)-5-(1-benzofuran-2-yl)-3-phenylheptan-1-ol
SMILESCCC(C[C@H](CCO)c1ccccc1)c1cc2ccccc2o1
InChIInChI=1S/C21H24O2/c1-2-16(21-15-19-10-6-7-11-20(19)23-21)14-18(12-13-22)17-8-4-3-5-9-17/h3-11,15-16,18,22H,2,12-14H2,1H3/t16?,18-/m0/s1
InChIKeyXHXFBLJCOYLJGV-DAFXYXGESA-N
MW308.42 g/mol
LogP5.48
Rot. Bonds7

About (3R,5S)-5-(1-benzofuran-2-yl)-3-phenylheptan-1-ol

(3R,5S)-5-(1-benzofuran-2-yl)-3-phenylheptan-1-ol (PubChem CID 155814254) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is (3R,5S)-5-(1-benzofuran-2-yl)-3-phenylheptan-1-ol.

Molecular Properties

Compound Name(3R,5S)-5-(1-benzofuran-2-yl)-3-phenylheptan-1-ol
PubChem CID155814254
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name(3R,5S)-5-(1-benzofuran-2-yl)-3-phenylheptan-1-ol
SMILESCCC(C[C@H](CCO)c1ccccc1)c1cc2ccccc2o1
InChIInChI=1S/C21H24O2/c1-2-16(21-15-19-10-6-7-11-20(19)23-21)14-18(12-13-22)17-8-4-3-5-9-17/h3-11,15-16,18,22H,2,12-14H2,1H3/t16?,18-/m0/s1
InChIKeyXHXFBLJCOYLJGV-DAFXYXGESA-N
XLogP5.48
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-(1-benzofuran-2-yl)hexan-1-ol
CID 66090326
2-[(1R)-3-methyl-1-phenylbutyl]-1-benzofuran
CID 134949472
1-(1-benzofuran-2-yl)-3-phenylbutan-1-ol
CID 114723712
5-methyl-3-phenylnonan-1-ol
CID 145204156
2-butan-2-yl-1-benzofuran
CID 12065919
1-(1-benzofuran-2-yl)-N-methyl-2-phenylbutan-1-amine
CID 105044033
(1R)-1-(1-benzofuran-2-yl)butane-1,4-diol
CID 124681415
5-ethyl-3-phenylnonan-1-ol
CID 145204155
N-[(3S)-5-hydroxy-3-phenylpentyl]-1-benzofuran-2-carboxamide
CID 99872827
(2S)-2-[1-(1-benzofuran-2-yl)ethylamino]-2-phenylethanol
CID 103784129
3-[1-(1-benzofuran-2-yl)ethylamino]-4-methylpentan-1-ol
CID 103786549
[(3R,5S)-5-(1-benzofuran-2-yl)-3-phenylhexyl] N,N-dimethylcarbamate
CID 155809297

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(1-benzofuran-2-yl)-3-phenylheptan-1-ol?
The IUPAC name of (3R,5S)-5-(1-benzofuran-2-yl)-3-phenylheptan-1-ol (CID 155814254) is (3R,5S)-5-(1-benzofuran-2-yl)-3-phenylheptan-1-ol.
What is the SMILES notation for (3R,5S)-5-(1-benzofuran-2-yl)-3-phenylheptan-1-ol?
The canonical SMILES for (3R,5S)-5-(1-benzofuran-2-yl)-3-phenylheptan-1-ol is CCC(C[C@H](CCO)c1ccccc1)c1cc2ccccc2o1.
What is the InChIKey of (3R,5S)-5-(1-benzofuran-2-yl)-3-phenylheptan-1-ol?
The InChIKey is XHXFBLJCOYLJGV-DAFXYXGESA-N. The full InChI is InChI=1S/C21H24O2/c1-2-16(21-15-19-10-6-7-11-20(19)23-21)14-18(12-13-22)17-8-4-3-5-9-17/h3-11,15-16,18,22H,2,12-14H2,1H3/t16?,18-/m0/s1.
What are the key properties of (3R,5S)-5-(1-benzofuran-2-yl)-3-phenylheptan-1-ol?
(3R,5S)-5-(1-benzofuran-2-yl)-3-phenylheptan-1-ol has a molecular weight of 308.42 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(1-benzofuran-2-yl)-3-phenylheptan-1-ol is sourced from PubChem (CID 155814254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).