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

C17H12ClF3O4 — CID 54400274

IUPAC2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
SMILESCC=C(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)O
InChIInChI=1S/C17H12ClF3O4/c1-2-14(16(22)23)24-11-4-6-12(7-5-11)25-15-8-3-10(9-13(15)18)17(19,20)21/h2-9H,1H3,(H,22,23)
InChIKeyVMXZXYLFZPEELD-UHFFFAOYSA-N
MW372.73 g/mol
LogP5.52
Rot. Bonds5

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

2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid (PubChem CID 54400274) has the molecular formula C17H12ClF3O4 and a molecular weight of 372.73 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
PubChem CID54400274
Molecular FormulaC17H12ClF3O4
Molecular Weight372.73 g/mol
Exact Mass372.04
IUPAC Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
SMILESCC=C(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)O
InChIInChI=1S/C17H12ClF3O4/c1-2-14(16(22)23)24-11-4-6-12(7-5-11)25-15-8-3-10(9-13(15)18)17(19,20)21/h2-9H,1H3,(H,22,23)
InChIKeyVMXZXYLFZPEELD-UHFFFAOYSA-N
XLogP5.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.73
LogP ≤ 55.52
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

(Z)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 70608647
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 154164722
2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid
CID 154384674
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-hydroxybenzoic acid
CID 14554243
CID 89104061
CID 89104061
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 90257110
2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
CID 54189653
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 87743733

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid?
The IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid (CID 54400274) is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid.
What is the SMILES notation for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid?
The canonical SMILES for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid is CC=C(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid?
The InChIKey is VMXZXYLFZPEELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3O4/c1-2-14(16(22)23)24-11-4-6-12(7-5-11)25-15-8-3-10(9-13(15)18)17(19,20)21/h2-9H,1H3,(H,22,23).
What are the key properties of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid?
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid has a molecular weight of 372.73 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid is sourced from PubChem (CID 54400274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).