3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid

C24H16ClF3O4 — CID 23122318

IUPAC3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid
SMILESCc1cc(Oc2c(Cl)cccc2OCC#Cc2ccc(C(F)(F)F)cc2)cc(C(=O)O)c1
InChIInChI=1S/C24H16ClF3O4/c1-15-12-17(23(29)30)14-19(13-15)32-22-20(25)5-2-6-21(22)31-11-3-4-16-7-9-18(10-8-16)24(26,27)28/h2,5-10,12-14H,11H2,1H3,(H,29,30)
InChIKeyQDWPUPKJCTWJKP-UHFFFAOYSA-N
MW460.84 g/mol
LogP6.59
Rot. Bonds5

About 3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid

3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid (PubChem CID 23122318) has the molecular formula C24H16ClF3O4 and a molecular weight of 460.84 g/mol. Its IUPAC name is 3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid
PubChem CID23122318
Molecular FormulaC24H16ClF3O4
Molecular Weight460.84 g/mol
Exact Mass460.07
IUPAC Name3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid
SMILESCc1cc(Oc2c(Cl)cccc2OCC#Cc2ccc(C(F)(F)F)cc2)cc(C(=O)O)c1
InChIInChI=1S/C24H16ClF3O4/c1-15-12-17(23(29)30)14-19(13-15)32-22-20(25)5-2-6-21(22)31-11-3-4-16-7-9-18(10-8-16)24(26,27)28/h2,5-10,12-14H,11H2,1H3,(H,29,30)
InChIKeyQDWPUPKJCTWJKP-UHFFFAOYSA-N
XLogP6.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 56.59
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-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid?
The IUPAC name of 3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid (CID 23122318) is 3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid.
What is the SMILES notation for 3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid?
The canonical SMILES for 3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid is Cc1cc(Oc2c(Cl)cccc2OCC#Cc2ccc(C(F)(F)F)cc2)cc(C(=O)O)c1.
What is the InChIKey of 3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid?
The InChIKey is QDWPUPKJCTWJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3O4/c1-15-12-17(23(29)30)14-19(13-15)32-22-20(25)5-2-6-21(22)31-11-3-4-16-7-9-18(10-8-16)24(26,27)28/h2,5-10,12-14H,11H2,1H3,(H,29,30).
What are the key properties of 3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid?
3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid has a molecular weight of 460.84 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid is sourced from PubChem (CID 23122318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).