4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol

C16H21FO4 — CID 103411409

IUPAC4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol
SMILESCOCCOCCCOc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C16H21FO4/c1-19-9-10-20-7-4-8-21-16-12-14(5-2-3-6-18)11-15(17)13-16/h11-13,18H,3-4,6-10H2,1H3
InChIKeyFDRLOMUJORIHGU-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.99
Rot. Bonds9

About 4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol

4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol (PubChem CID 103411409) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is 4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol
PubChem CID103411409
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol
SMILESCOCCOCCCOc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C16H21FO4/c1-19-9-10-20-7-4-8-21-16-12-14(5-2-3-6-18)11-15(17)13-16/h11-13,18H,3-4,6-10H2,1H3
InChIKeyFDRLOMUJORIHGU-UHFFFAOYSA-N
XLogP1.99
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol
CID 81325741
1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103181821
4-[3-fluoro-5-(3-methoxypropoxymethyl)phenyl]but-3-yn-1-ol
CID 79710939
4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol
CID 81325821
4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 81326442
3-[3-fluoro-5-(2-propoxyethoxy)phenyl]prop-2-yn-1-ol
CID 106455448
4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol
CID 82923384
3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 81326046
4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol
CID 81326130
4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 116523040
4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 81314616
3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81325990

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol (CID 103411409) is 4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol is COCCOCCCOc1cc(F)cc(C#CCCO)c1.
What is the InChIKey of 4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol?
The InChIKey is FDRLOMUJORIHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-19-9-10-20-7-4-8-21-16-12-14(5-2-3-6-18)11-15(17)13-16/h11-13,18H,3-4,6-10H2,1H3.
What are the key properties of 4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol?
4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol has a molecular weight of 296.34 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 103411409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).