3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid

C20H19FO4 — CID 58031763

IUPAC3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCCOc2ccccc2F)cc1
InChIInChI=1S/C20H19FO4/c1-2-5-16(14-20(22)23)15-8-10-17(11-9-15)24-12-13-25-19-7-4-3-6-18(19)21/h3-4,6-11,16H,12-14H2,1H3,(H,22,23)
InChIKeyXVSHLHOZWKTXKK-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.87
Rot. Bonds8

About 3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid

3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid (PubChem CID 58031763) has the molecular formula C20H19FO4 and a molecular weight of 342.37 g/mol. Its IUPAC name is 3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
PubChem CID58031763
Molecular FormulaC20H19FO4
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Name3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCCOc2ccccc2F)cc1
InChIInChI=1S/C20H19FO4/c1-2-5-16(14-20(22)23)15-8-10-17(11-9-15)24-12-13-25-19-7-4-3-6-18(19)21/h3-4,6-11,16H,12-14H2,1H3,(H,22,23)
InChIKeyXVSHLHOZWKTXKK-UHFFFAOYSA-N
XLogP3.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.87
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-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 58031856
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid
CID 138740273
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 56592456
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
(3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid
CID 138740381
(3S)-3-(4-pent-2-ynoxyphenyl)hex-4-ynoic acid
CID 138740515
3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid
CID 56592352
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid (CID 58031763) is 3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCCOc2ccccc2F)cc1.
What is the InChIKey of 3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid?
The InChIKey is XVSHLHOZWKTXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO4/c1-2-5-16(14-20(22)23)15-8-10-17(11-9-15)24-12-13-25-19-7-4-3-6-18(19)21/h3-4,6-11,16H,12-14H2,1H3,(H,22,23).
What are the key properties of 3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid?
3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid has a molecular weight of 342.37 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 58031763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).