(1-phenylethenylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C25H22F3NO5 — CID 57237572

IUPAC(1-phenylethenylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESC=C(NOCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C25H22F3NO5/c1-17(19-6-4-3-5-7-19)29-32-16-31-24(30)18(2)33-21-12-14-23(15-13-21)34-22-10-8-20(9-11-22)25(26,27)28/h3-15,18,29H,1,16H2,2H3
InChIKeyORIUWZAJGBVUED-UHFFFAOYSA-N
MW473.45 g/mol
LogP5.96
Rot. Bonds10

About (1-phenylethenylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

(1-phenylethenylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 57237572) has the molecular formula C25H22F3NO5 and a molecular weight of 473.45 g/mol. Its IUPAC name is (1-phenylethenylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Name(1-phenylethenylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID57237572
Molecular FormulaC25H22F3NO5
Molecular Weight473.45 g/mol
Exact Mass473.15
IUPAC Name(1-phenylethenylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESC=C(NOCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C25H22F3NO5/c1-17(19-6-4-3-5-7-19)29-32-16-31-24(30)18(2)33-21-12-14-23(15-13-21)34-22-10-8-20(9-11-22)25(26,27)28/h3-15,18,29H,1,16H2,2H3
InChIKeyORIUWZAJGBVUED-UHFFFAOYSA-N
XLogP5.96
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.45
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-phenylethenylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of (1-phenylethenylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 57237572) is (1-phenylethenylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for (1-phenylethenylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for (1-phenylethenylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is C=C(NOCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1ccccc1.
What is the InChIKey of (1-phenylethenylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is ORIUWZAJGBVUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO5/c1-17(19-6-4-3-5-7-19)29-32-16-31-24(30)18(2)33-21-12-14-23(15-13-21)34-22-10-8-20(9-11-22)25(26,27)28/h3-15,18,29H,1,16H2,2H3.
What are the key properties of (1-phenylethenylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
(1-phenylethenylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 473.45 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylethenylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 57237572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).