(E)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

C22H20F3NO4 — CID 8814789

IUPAC(E)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(OCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H20F3NO4/c23-22(24,25)19-4-2-1-3-16(19)7-10-20(27)17-5-8-18(9-6-17)30-15-21(28)26-11-13-29-14-12-26/h1-10H,11-15H2/b10-7+
InChIKeyWBOJNNWMYROAAD-JXMROGBWSA-N
MW419.40 g/mol
LogP3.84
Rot. Bonds6

About (E)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 8814789) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is (E)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID8814789
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Name(E)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(OCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H20F3NO4/c23-22(24,25)19-4-2-1-3-16(19)7-10-20(27)17-5-8-18(9-6-17)30-15-21(28)26-11-13-29-14-12-26/h1-10H,11-15H2/b10-7+
InChIKeyWBOJNNWMYROAAD-JXMROGBWSA-N
XLogP3.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 8814789) is (E)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(OCC(=O)N2CCOCC2)cc1.
What is the InChIKey of (E)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is WBOJNNWMYROAAD-JXMROGBWSA-N. The full InChI is InChI=1S/C22H20F3NO4/c23-22(24,25)19-4-2-1-3-16(19)7-10-20(27)17-5-8-18(9-6-17)30-15-21(28)26-11-13-29-14-12-26/h1-10H,11-15H2/b10-7+.
What are the key properties of (E)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 419.40 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 8814789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).