1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol

C21H28O4 — CID 59871731

IUPAC1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol
SMILESCCC(O)COc1ccc(Cc2ccc(OCC(O)CC)cc2)cc1
InChIInChI=1S/C21H28O4/c1-3-18(22)14-24-20-9-5-16(6-10-20)13-17-7-11-21(12-8-17)25-15-19(23)4-2/h5-12,18-19,22-23H,3-4,13-15H2,1-2H3
InChIKeyJQIQHABWAMZLOA-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.58
Rot. Bonds10

About 1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol

1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol (PubChem CID 59871731) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol.

Molecular Properties

Compound Name1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol
PubChem CID59871731
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol
SMILESCCC(O)COc1ccc(Cc2ccc(OCC(O)CC)cc2)cc1
InChIInChI=1S/C21H28O4/c1-3-18(22)14-24-20-9-5-16(6-10-20)13-17-7-11-21(12-8-17)25-15-19(23)4-2/h5-12,18-19,22-23H,3-4,13-15H2,1-2H3
InChIKeyJQIQHABWAMZLOA-UHFFFAOYSA-N
XLogP3.58
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane
CID 143919870
1-fluoro-3-[4-[[4-(2-hydroxypropoxy)phenyl]methyl]phenoxy]propan-2-ol
CID 159194222
2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 34178474
4-(2-hydroxybutoxy)benzaldehyde
CID 60885218
2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 159987730
1-[4-(1-hydroxypropyl)phenoxy]butan-2-ol
CID 60887102
1-[4-[(4-ethoxyphenyl)methyl]phenoxy]-3-fluoropropan-2-ol;tungsten
CID 160707756
3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol
CID 70897892
[3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 66955250
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-[4-[(1R)-1-aminopropyl]phenoxy]butan-2-ol
CID 78937019

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol?
The IUPAC name of 1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol (CID 59871731) is 1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol.
What is the SMILES notation for 1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol?
The canonical SMILES for 1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol is CCC(O)COc1ccc(Cc2ccc(OCC(O)CC)cc2)cc1.
What is the InChIKey of 1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol?
The InChIKey is JQIQHABWAMZLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-3-18(22)14-24-20-9-5-16(6-10-20)13-17-7-11-21(12-8-17)25-15-19(23)4-2/h5-12,18-19,22-23H,3-4,13-15H2,1-2H3.
What are the key properties of 1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol?
1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol has a molecular weight of 344.45 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol is sourced from PubChem (CID 59871731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).