3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid

C23H14F6O4 — CID 91136893

IUPAC3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H14F6O4/c24-22(25,26)17-6-10-18(11-7-17)32-20-13-16(2-1-15(20)5-12-21(30)31)14-3-8-19(9-4-14)33-23(27,28)29/h1-13H,(H,30,31)
InChIKeyDFXSLJLCDRXKQB-UHFFFAOYSA-N
MW468.35 g/mol
LogP7.16
Rot. Bonds6

About 3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid

3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid (PubChem CID 91136893) has the molecular formula C23H14F6O4 and a molecular weight of 468.35 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
PubChem CID91136893
Molecular FormulaC23H14F6O4
Molecular Weight468.35 g/mol
Exact Mass468.08
IUPAC Name3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H14F6O4/c24-22(25,26)17-6-10-18(11-7-17)32-20-13-16(2-1-15(20)5-12-21(30)31)14-3-8-19(9-4-14)33-23(27,28)29/h1-13H,(H,30,31)
InChIKeyDFXSLJLCDRXKQB-UHFFFAOYSA-N
XLogP7.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58008029
(E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 89139566
(E)-3-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118834360
2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 90919320
(3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol
CID 89139577
(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
(E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999485
(E)-3-[5-fluoro-2-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 118822082
(E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58007659
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
(E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58008126

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid (CID 91136893) is 3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid?
The InChIKey is DFXSLJLCDRXKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6O4/c24-22(25,26)17-6-10-18(11-7-17)32-20-13-16(2-1-15(20)5-12-21(30)31)14-3-8-19(9-4-14)33-23(27,28)29/h1-13H,(H,30,31).
What are the key properties of 3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid?
3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid has a molecular weight of 468.35 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 91136893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).