(E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid

C27H25F3O4 — CID 89139566

IUPAC(E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)Cc1ccc(Oc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2/C=C/C(=O)O)cc1
InChIInChI=1S/C27H25F3O4/c1-26(2,3)17-18-4-11-22(12-5-18)33-24-16-21(7-6-20(24)10-15-25(31)32)19-8-13-23(14-9-19)34-27(28,29)30/h4-16H,17H2,1-3H3,(H,31,32)/b15-10+
InChIKeyQMRGLOIQLDAOAQ-XNTDXEJSSA-N
MW470.49 g/mol
LogP7.73
Rot. Bonds7

About (E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid

(E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid (PubChem CID 89139566) has the molecular formula C27H25F3O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is (E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
PubChem CID89139566
Molecular FormulaC27H25F3O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name(E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)Cc1ccc(Oc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2/C=C/C(=O)O)cc1
InChIInChI=1S/C27H25F3O4/c1-26(2,3)17-18-4-11-22(12-5-18)33-24-16-21(7-6-20(24)10-15-25(31)32)19-8-13-23(14-9-19)34-27(28,29)30/h4-16H,17H2,1-3H3,(H,31,32)/b15-10+
InChIKeyQMRGLOIQLDAOAQ-XNTDXEJSSA-N
XLogP7.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid with MolForge

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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
3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
CID 91136893
(3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol
CID 89139577
2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 90919320
(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765
(E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58007659
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
(E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58008126
(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170997964
acetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane
CID 159068746
(E)-3-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118834360
(E)-3-[5-fluoro-2-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 118822082

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid (CID 89139566) is (E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid is CC(C)(C)Cc1ccc(Oc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is QMRGLOIQLDAOAQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H25F3O4/c1-26(2,3)17-18-4-11-22(12-5-18)33-24-16-21(7-6-20(24)10-15-25(31)32)19-8-13-23(14-9-19)34-27(28,29)30/h4-16H,17H2,1-3H3,(H,31,32)/b15-10+.
What are the key properties of (E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 470.49 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 89139566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).