3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid

C23H23F3O4 — CID 56592352

IUPAC3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCC[C@H](C)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H23F3O4/c1-3-4-18(15-22(27)28)17-5-9-20(10-6-17)29-14-13-16(2)30-21-11-7-19(8-12-21)23(24,25)26/h5-12,16,18H,13-15H2,1-2H3,(H,27,28)/t16-,18?/m0/s1
InChIKeyBWHHIMWKIQMGLX-ATNAJCNCSA-N
MW420.43 g/mol
LogP5.52
Rot. Bonds9

About 3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid

3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid (PubChem CID 56592352) has the molecular formula C23H23F3O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid
PubChem CID56592352
Molecular FormulaC23H23F3O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Name3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCC[C@H](C)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H23F3O4/c1-3-4-18(15-22(27)28)17-5-9-20(10-6-17)29-14-13-16(2)30-21-11-7-19(8-12-21)23(24,25)26/h5-12,16,18H,13-15H2,1-2H3,(H,27,28)/t16-,18?/m0/s1
InChIKeyBWHHIMWKIQMGLX-ATNAJCNCSA-N
XLogP5.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 55.52
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-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid
CID 66626132
3-[4-[(3R)-3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid
CID 58031777
(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid
CID 138740273
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
sodium;hydride;(3S)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 173102427
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
CID 58031763
(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
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
CID 140573504

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid (CID 56592352) is 3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCC[C@H](C)Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid?
The InChIKey is BWHHIMWKIQMGLX-ATNAJCNCSA-N. The full InChI is InChI=1S/C23H23F3O4/c1-3-4-18(15-22(27)28)17-5-9-20(10-6-17)29-14-13-16(2)30-21-11-7-19(8-12-21)23(24,25)26/h5-12,16,18H,13-15H2,1-2H3,(H,27,28)/t16-,18?/m0/s1.
What are the key properties of 3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid?
3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid has a molecular weight of 420.43 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-3-[4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 56592352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).