3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one

C20H17ClF3NO3 — CID 3713766

IUPAC3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one
SMILESO=C(C=Cc1c(F)cccc1Cl)N1CCOC(COc2cc(F)ccc2F)C1
InChIInChI=1S/C20H17ClF3NO3/c21-16-2-1-3-17(23)15(16)5-7-20(26)25-8-9-27-14(11-25)12-28-19-10-13(22)4-6-18(19)24/h1-7,10,14H,8-9,11-12H2
InChIKeyCXLNUTAWQYOYSG-UHFFFAOYSA-N
MW411.81 g/mol
LogP4.08
Rot. Bonds5

About 3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one

3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one (PubChem CID 3713766) has the molecular formula C20H17ClF3NO3 and a molecular weight of 411.81 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one
PubChem CID3713766
Molecular FormulaC20H17ClF3NO3
Molecular Weight411.81 g/mol
Exact Mass411.08
IUPAC Name3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one
SMILESO=C(C=Cc1c(F)cccc1Cl)N1CCOC(COc2cc(F)ccc2F)C1
InChIInChI=1S/C20H17ClF3NO3/c21-16-2-1-3-17(23)15(16)5-7-20(26)25-8-9-27-14(11-25)12-28-19-10-13(22)4-6-18(19)24/h1-7,10,14H,8-9,11-12H2
InChIKeyCXLNUTAWQYOYSG-UHFFFAOYSA-N
XLogP4.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3316326
1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one
CID 3700593
3-(2-chloro-6-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 3638311
(4-chlorophenyl)-[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]methanone
CID 46059327
3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3821360
3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79403582
(5-bromothiophen-2-yl)-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]methanone
CID 3752460
(4-chlorophenyl)-[(2S)-2-[(3-fluorophenoxy)methyl]morpholin-4-yl]methanone
CID 93336807
2-(4-chlorophenoxy)-1-[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 46041076
N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
CID 3336148
4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2,5-difluorophenoxy)methyl]morpholine
CID 3870387

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one (CID 3713766) is 3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one is O=C(C=Cc1c(F)cccc1Cl)N1CCOC(COc2cc(F)ccc2F)C1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one?
The InChIKey is CXLNUTAWQYOYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO3/c21-16-2-1-3-17(23)15(16)5-7-20(26)25-8-9-27-14(11-25)12-28-19-10-13(22)4-6-18(19)24/h1-7,10,14H,8-9,11-12H2.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one?
3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one has a molecular weight of 411.81 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 3713766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).