3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol

C18H18O3 — CID 62936966

IUPAC3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccccc1OCCCOc1ccccc1
InChIInChI=1S/C18H18O3/c19-13-6-9-16-8-4-5-12-18(16)21-15-7-14-20-17-10-2-1-3-11-17/h1-5,8,10-12,19H,7,13-15H2
InChIKeyNNWMZAFBLOAUMF-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.88
Rot. Bonds6

About 3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol

3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol (PubChem CID 62936966) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol
PubChem CID62936966
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccccc1OCCCOc1ccccc1
InChIInChI=1S/C18H18O3/c19-13-6-9-16-8-4-5-12-18(16)21-15-7-14-20-17-10-2-1-3-11-17/h1-5,8,10-12,19H,7,13-15H2
InChIKeyNNWMZAFBLOAUMF-UHFFFAOYSA-N
XLogP2.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol
CID 60925452
3-[2-(2-pyridin-4-ylethoxy)phenyl]prop-2-yn-1-ol
CID 60890550
3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol
CID 106728135
3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 82891901
3-[2-(4-fluorophenoxy)phenyl]prop-2-yn-1-ol
CID 21322376
3-[2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 114530828
2-[2-(3-phenoxypropoxy)phenyl]ethanol
CID 107258184
ethane;3-[2-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 142610234
1-bromo-2-(3-phenoxypropoxy)benzene
CID 60665314
3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol
CID 81314113
3-[2-[(6-methyl-2-pyridinyl)methoxy]phenyl]prop-2-yn-1-ol
CID 79261399
2-methyl-3-(3-phenoxypropoxy)phenol
CID 62936106

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol (CID 62936966) is 3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol is OCC#Cc1ccccc1OCCCOc1ccccc1.
What is the InChIKey of 3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is NNWMZAFBLOAUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c19-13-6-9-16-8-4-5-12-18(16)21-15-7-14-20-17-10-2-1-3-11-17/h1-5,8,10-12,19H,7,13-15H2.
What are the key properties of 3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol?
3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 282.34 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 62936966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).