3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol

C18H18O3 — CID 107709800

IUPAC3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(COc2ccc(CCO)cc2)cc1
InChIInChI=1S/C18H18O3/c19-12-1-2-15-3-5-17(6-4-15)14-21-18-9-7-16(8-10-18)11-13-20/h3-10,19-20H,11-14H2
InChIKeyLDTFVELOODXPEF-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.14
Rot. Bonds5

About 3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol

3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 107709800) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol
PubChem CID107709800
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(COc2ccc(CCO)cc2)cc1
InChIInChI=1S/C18H18O3/c19-12-1-2-15-3-5-17(6-4-15)14-21-18-9-7-16(8-10-18)11-13-20/h3-10,19-20H,11-14H2
InChIKeyLDTFVELOODXPEF-UHFFFAOYSA-N
XLogP2.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(phenoxymethyl)phenyl]prop-2-yn-1-ol
CID 54970199
3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 60799873
3-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 107709792
2-[4-[(4-ethylphenyl)methoxy]phenyl]ethanol
CID 103844538
3-[4-[(4-chloro-3-fluorophenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 82717242
4-[5-[[4-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 107709793
3-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 107660278
3-[4-(ethoxymethoxy)phenyl]prop-2-yn-1-ol
CID 65369709
2-[4-(pyrimidin-2-ylmethoxy)phenyl]ethanol
CID 103520351
2-[4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]phenyl]ethanol
CID 107709786
3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol
CID 21322306
3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63649226

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol (CID 107709800) is 3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(COc2ccc(CCO)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is LDTFVELOODXPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c19-12-1-2-15-3-5-17(6-4-15)14-21-18-9-7-16(8-10-18)11-13-20/h3-10,19-20H,11-14H2.
What are the key properties of 3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol?
3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 282.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(2-hydroxyethyl)phenoxy]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 107709800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).