(prop-1-en-2-ylamino) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C19H18F3NO4 — CID 57047295

IUPAC(prop-1-en-2-ylamino) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESC=C(C)NOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H18F3NO4/c1-12(2)23-27-18(24)13(3)25-15-8-10-17(11-9-15)26-16-6-4-14(5-7-16)19(20,21)22/h4-11,13,23H,1H2,2-3H3
InChIKeySDFVINKXRCTBRI-UHFFFAOYSA-N
MW381.35 g/mol
LogP4.85
Rot. Bonds7

About (prop-1-en-2-ylamino) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

(prop-1-en-2-ylamino) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 57047295) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is (prop-1-en-2-ylamino) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Name(prop-1-en-2-ylamino) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID57047295
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name(prop-1-en-2-ylamino) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESC=C(C)NOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H18F3NO4/c1-12(2)23-27-18(24)13(3)25-15-8-10-17(11-9-15)26-16-6-4-14(5-7-16)19(20,21)22/h4-11,13,23H,1H2,2-3H3
InChIKeySDFVINKXRCTBRI-UHFFFAOYSA-N
XLogP4.85
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (prop-1-en-2-ylamino) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of (prop-1-en-2-ylamino) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 57047295) is (prop-1-en-2-ylamino) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for (prop-1-en-2-ylamino) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for (prop-1-en-2-ylamino) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is C=C(C)NOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (prop-1-en-2-ylamino) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is SDFVINKXRCTBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-12(2)23-27-18(24)13(3)25-15-8-10-17(11-9-15)26-16-6-4-14(5-7-16)19(20,21)22/h4-11,13,23H,1H2,2-3H3.
What are the key properties of (prop-1-en-2-ylamino) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
(prop-1-en-2-ylamino) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 381.35 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-1-en-2-ylamino) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 57047295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).