(2-morpholin-4-yl-2-oxo-1-phenylethyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C22H21F2NO5 — CID 45355303

IUPAC(2-morpholin-4-yl-2-oxo-1-phenylethyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)OC(C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C22H21F2NO5/c23-22(24)29-18-9-6-16(7-10-18)8-11-19(26)30-20(17-4-2-1-3-5-17)21(27)25-12-14-28-15-13-25/h1-11,20,22H,12-15H2/b11-8+
InChIKeyXNVCJSRLUWLOCM-DHZHZOJOSA-N
MW417.41 g/mol
LogP3.44
Rot. Bonds7

About (2-morpholin-4-yl-2-oxo-1-phenylethyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

(2-morpholin-4-yl-2-oxo-1-phenylethyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 45355303) has the molecular formula C22H21F2NO5 and a molecular weight of 417.41 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxo-1-phenylethyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxo-1-phenylethyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID45355303
Molecular FormulaC22H21F2NO5
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name(2-morpholin-4-yl-2-oxo-1-phenylethyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)OC(C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C22H21F2NO5/c23-22(24)29-18-9-6-16(7-10-18)8-11-19(26)30-20(17-4-2-1-3-5-17)21(27)25-12-14-28-15-13-25/h1-11,20,22H,12-15H2/b11-8+
InChIKeyXNVCJSRLUWLOCM-DHZHZOJOSA-N
XLogP3.44
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7715959
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7716147
4-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]benzamide
CID 8639436
(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 2-[4-(difluoromethoxy)phenyl]acetate
CID 55391856
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-(trifluoromethoxy)benzoate
CID 51110252
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methoxybenzoate
CID 18198778
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 2-(4-fluorophenoxy)acetate
CID 47009421
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7700496
[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-(4-ethoxyphenoxy)acetate
CID 7704937
[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2,5-dimethoxybenzoate
CID 7716217
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42975764
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 2,6-dichlorobenzoate
CID 18198853

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxo-1-phenylethyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of (2-morpholin-4-yl-2-oxo-1-phenylethyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 45355303) is (2-morpholin-4-yl-2-oxo-1-phenylethyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxo-1-phenylethyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxo-1-phenylethyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is O=C(/C=C/c1ccc(OC(F)F)cc1)OC(C(=O)N1CCOCC1)c1ccccc1.
What is the InChIKey of (2-morpholin-4-yl-2-oxo-1-phenylethyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is XNVCJSRLUWLOCM-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H21F2NO5/c23-22(24)29-18-9-6-16(7-10-18)8-11-19(26)30-20(17-4-2-1-3-5-17)21(27)25-12-14-28-15-13-25/h1-11,20,22H,12-15H2/b11-8+.
What are the key properties of (2-morpholin-4-yl-2-oxo-1-phenylethyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
(2-morpholin-4-yl-2-oxo-1-phenylethyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 417.41 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxo-1-phenylethyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 45355303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).