prop-2-enyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C19H16ClF3O4 — CID 12906021

IUPACprop-2-enyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESC=CCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C19H16ClF3O4/c1-3-10-25-18(24)12(2)26-14-5-7-15(8-6-14)27-17-9-4-13(11-16(17)20)19(21,22)23/h3-9,11-12H,1,10H2,2H3
InChIKeyVOHBITOOZXRENU-UHFFFAOYSA-N
MW400.78 g/mol
LogP5.65
Rot. Bonds7

About prop-2-enyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate

prop-2-enyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 12906021) has the molecular formula C19H16ClF3O4 and a molecular weight of 400.78 g/mol. Its IUPAC name is prop-2-enyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID12906021
Molecular FormulaC19H16ClF3O4
Molecular Weight400.78 g/mol
Exact Mass400.07
IUPAC Nameprop-2-enyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESC=CCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C19H16ClF3O4/c1-3-10-25-18(24)12(2)26-14-5-7-15(8-6-14)27-17-9-4-13(11-16(17)20)19(21,22)23/h3-9,11-12H,1,10H2,2H3
InChIKeyVOHBITOOZXRENU-UHFFFAOYSA-N
XLogP5.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.78
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of prop-2-enyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 12906021) is prop-2-enyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for prop-2-enyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for prop-2-enyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate is C=CCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of prop-2-enyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is VOHBITOOZXRENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3O4/c1-3-10-25-18(24)12(2)26-14-5-7-15(8-6-14)27-17-9-4-13(11-16(17)20)19(21,22)23/h3-9,11-12H,1,10H2,2H3.
What are the key properties of prop-2-enyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
prop-2-enyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 400.78 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 12906021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).