3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid

C23H22ClF3O4 — CID 66626132

IUPAC3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCCC(C)Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C23H22ClF3O4/c1-3-4-17(13-22(28)29)16-5-8-19(9-6-16)30-12-11-15(2)31-21-10-7-18(14-20(21)24)23(25,26)27/h5-10,14-15,17H,11-13H2,1-2H3,(H,28,29)
InChIKeyIPCHEBKEWZHIBJ-UHFFFAOYSA-N
MW454.87 g/mol
LogP6.18
Rot. Bonds9

About 3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid

3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid (PubChem CID 66626132) has the molecular formula C23H22ClF3O4 and a molecular weight of 454.87 g/mol. Its IUPAC name is 3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid
PubChem CID66626132
Molecular FormulaC23H22ClF3O4
Molecular Weight454.87 g/mol
Exact Mass454.12
IUPAC Name3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCCC(C)Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C23H22ClF3O4/c1-3-4-17(13-22(28)29)16-5-8-19(9-6-16)30-12-11-15(2)31-21-10-7-18(14-20(21)24)23(25,26)27/h5-10,14-15,17H,11-13H2,1-2H3,(H,28,29)
InChIKeyIPCHEBKEWZHIBJ-UHFFFAOYSA-N
XLogP6.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.87
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid (CID 66626132) is 3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCCC(C)Oc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid?
The InChIKey is IPCHEBKEWZHIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3O4/c1-3-4-17(13-22(28)29)16-5-8-19(9-6-16)30-12-11-15(2)31-21-10-7-18(14-20(21)24)23(25,26)27/h5-10,14-15,17H,11-13H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid?
3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid has a molecular weight of 454.87 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 66626132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).