2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid

C17H13F3O4 — CID 154164722

IUPAC2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
SMILESCC=C(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C17H13F3O4/c1-2-15(16(21)22)24-14-9-7-13(8-10-14)23-12-5-3-11(4-6-12)17(18,19)20/h2-10H,1H3,(H,21,22)
InChIKeyRVCBSSSTWVYDLP-UHFFFAOYSA-N
MW338.28 g/mol
LogP4.86
Rot. Bonds5

About 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid

2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid (PubChem CID 154164722) has the molecular formula C17H13F3O4 and a molecular weight of 338.28 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
PubChem CID154164722
Molecular FormulaC17H13F3O4
Molecular Weight338.28 g/mol
Exact Mass338.08
IUPAC Name2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
SMILESCC=C(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C17H13F3O4/c1-2-15(16(21)22)24-14-9-7-13(8-10-14)23-12-5-3-11(4-6-12)17(18,19)20/h2-10H,1H3,(H,21,22)
InChIKeyRVCBSSSTWVYDLP-UHFFFAOYSA-N
XLogP4.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid
CID 154384674
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 54400274
(Z)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 70608647
methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate
CID 132597599
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
N-methyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 146305988
(Z)-2-(3,4-difluorophenoxy)but-2-enoic acid
CID 90001858
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid?
The IUPAC name of 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid (CID 154164722) is 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid is CC=C(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid?
The InChIKey is RVCBSSSTWVYDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O4/c1-2-15(16(21)22)24-14-9-7-13(8-10-14)23-12-5-3-11(4-6-12)17(18,19)20/h2-10H,1H3,(H,21,22).
What are the key properties of 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid?
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid has a molecular weight of 338.28 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid is sourced from PubChem (CID 154164722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).