3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid

C23H23FO4 — CID 58031856

IUPAC3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCC2(COc3ccccc3F)CC2)cc1
InChIInChI=1S/C23H23FO4/c1-2-5-18(14-22(25)26)17-8-10-19(11-9-17)27-15-23(12-13-23)16-28-21-7-4-3-6-20(21)24/h3-4,6-11,18H,12-16H2,1H3,(H,25,26)
InChIKeyIBFWQQFIIDZBQQ-UHFFFAOYSA-N
MW382.43 g/mol
LogP4.65
Rot. Bonds9

About 3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 58031856) has the molecular formula C23H23FO4 and a molecular weight of 382.43 g/mol. Its IUPAC name is 3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID58031856
Molecular FormulaC23H23FO4
Molecular Weight382.43 g/mol
Exact Mass382.16
IUPAC Name3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCC2(COc3ccccc3F)CC2)cc1
InChIInChI=1S/C23H23FO4/c1-2-5-18(14-22(25)26)17-8-10-19(11-9-17)27-15-23(12-13-23)16-28-21-7-4-3-6-20(21)24/h3-4,6-11,18H,12-16H2,1H3,(H,25,26)
InChIKeyIBFWQQFIIDZBQQ-UHFFFAOYSA-N
XLogP4.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
CID 58031763
3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 56592456
3-[4-[[1-[(3-methylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 58031857
3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 56592202
1-fluoro-2-[[1-(phenoxymethyl)cyclopropyl]methoxy]benzene
CID 174681914
methyl 3-[4-[[1-(methoxymethyl)cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 123183843
(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
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
(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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid (CID 58031856) is 3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCC2(COc3ccccc3F)CC2)cc1.
What is the InChIKey of 3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is IBFWQQFIIDZBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO4/c1-2-5-18(14-22(25)26)17-8-10-19(11-9-17)27-15-23(12-13-23)16-28-21-7-4-3-6-20(21)24/h3-4,6-11,18H,12-16H2,1H3,(H,25,26).
What are the key properties of 3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid?
3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 382.43 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 58031856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).