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

C20H19F3O4 — CID 56995531

IUPAC4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]hept-2-enoic acid
SMILESCCCC(C=CC(=O)O)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H19F3O4/c1-2-3-15(12-13-19(24)25)26-17-8-10-18(11-9-17)27-16-6-4-14(5-7-16)20(21,22)23/h4-13,15H,2-3H2,1H3,(H,24,25)
InChIKeyQKCNKNAGJSMGBG-UHFFFAOYSA-N
MW380.36 g/mol
LogP5.69
Rot. Bonds8

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

4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]hept-2-enoic acid (PubChem CID 56995531) has the molecular formula C20H19F3O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is 4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]hept-2-enoic acid.

Molecular Properties

Compound Name4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]hept-2-enoic acid
PubChem CID56995531
Molecular FormulaC20H19F3O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]hept-2-enoic acid
SMILESCCCC(C=CC(=O)O)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H19F3O4/c1-2-3-15(12-13-19(24)25)26-17-8-10-18(11-9-17)27-16-6-4-14(5-7-16)20(21,22)23/h4-13,15H,2-3H2,1H3,(H,24,25)
InChIKeyQKCNKNAGJSMGBG-UHFFFAOYSA-N
XLogP5.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.36
LogP ≤ 55.69
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]hept-2-enoic acid?
The IUPAC name of 4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]hept-2-enoic acid (CID 56995531) is 4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]hept-2-enoic acid.
What is the SMILES notation for 4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]hept-2-enoic acid?
The canonical SMILES for 4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]hept-2-enoic acid is CCCC(C=CC(=O)O)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]hept-2-enoic acid?
The InChIKey is QKCNKNAGJSMGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O4/c1-2-3-15(12-13-19(24)25)26-17-8-10-18(11-9-17)27-16-6-4-14(5-7-16)20(21,22)23/h4-13,15H,2-3H2,1H3,(H,24,25).
What are the key properties of 4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]hept-2-enoic acid?
4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]hept-2-enoic acid has a molecular weight of 380.36 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]hept-2-enoic acid is sourced from PubChem (CID 56995531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).