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

C21H19F2NO4 — CID 8814823

IUPAC(E)-3-(3,4-difluorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)c(F)c1)c1ccc(OCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H19F2NO4/c22-18-7-1-15(13-19(18)23)2-8-20(25)16-3-5-17(6-4-16)28-14-21(26)24-9-11-27-12-10-24/h1-8,13H,9-12,14H2/b8-2+
InChIKeyAYQFRJLFYREVFM-KRXBUXKQSA-N
MW387.38 g/mol
LogP3.10
Rot. Bonds6

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

(E)-3-(3,4-difluorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one (PubChem CID 8814823) has the molecular formula C21H19F2NO4 and a molecular weight of 387.38 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one
PubChem CID8814823
Molecular FormulaC21H19F2NO4
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Name(E)-3-(3,4-difluorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)c(F)c1)c1ccc(OCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H19F2NO4/c22-18-7-1-15(13-19(18)23)2-8-20(25)16-3-5-17(6-4-16)28-14-21(26)24-9-11-27-12-10-24/h1-8,13H,9-12,14H2/b8-2+
InChIKeyAYQFRJLFYREVFM-KRXBUXKQSA-N
XLogP3.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.10
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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Related Compounds

(E)-3-(4-ethylphenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one
CID 8814820
(E)-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 29017799
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one
CID 8814776
(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 7945649
2-(4-hydroxyphenoxy)-1-morpholin-4-ylethanone
CID 43143408
2-fluoro-4-(2-morpholin-4-yl-2-oxoethoxy)benzonitrile
CID 78952730
(E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one
CID 5466905
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 6212815
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
2-[4-[(4-fluorophenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 5173161
(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride
CID 155554404

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one (CID 8814823) is (E)-3-(3,4-difluorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(F)c(F)c1)c1ccc(OCC(=O)N2CCOCC2)cc1.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one?
The InChIKey is AYQFRJLFYREVFM-KRXBUXKQSA-N. The full InChI is InChI=1S/C21H19F2NO4/c22-18-7-1-15(13-19(18)23)2-8-20(25)16-3-5-17(6-4-16)28-14-21(26)24-9-11-27-12-10-24/h1-8,13H,9-12,14H2/b8-2+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one?
(E)-3-(3,4-difluorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one has a molecular weight of 387.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 8814823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).