1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one

C24H25ClFNO6 — CID 3821360

IUPAC1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCOC(COc3ccc(F)cc3C(C)=O)C2)c(Cl)c1OC
InChIInChI=1S/C24H25ClFNO6/c1-15(28)19-12-17(26)6-8-20(19)33-14-18-13-27(10-11-32-18)22(29)9-5-16-4-7-21(30-2)24(31-3)23(16)25/h4-9,12,18H,10-11,13-14H2,1-3H3
InChIKeyYANNEYFBTSXJKZ-UHFFFAOYSA-N
MW477.92 g/mol
LogP4.02
Rot. Bonds8

About 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one

1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 3821360) has the molecular formula C24H25ClFNO6 and a molecular weight of 477.92 g/mol. Its IUPAC name is 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID3821360
Molecular FormulaC24H25ClFNO6
Molecular Weight477.92 g/mol
Exact Mass477.14
IUPAC Name1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCOC(COc3ccc(F)cc3C(C)=O)C2)c(Cl)c1OC
InChIInChI=1S/C24H25ClFNO6/c1-15(28)19-12-17(26)6-8-20(19)33-14-18-13-27(10-11-32-18)22(29)9-5-16-4-7-21(30-2)24(31-3)23(16)25/h4-9,12,18H,10-11,13-14H2,1-3H3
InChIKeyYANNEYFBTSXJKZ-UHFFFAOYSA-N
XLogP4.02
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]cyclopropane-1-carboxamide
CID 3601027
3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one
CID 3713766
1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone
CID 3311022
1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one
CID 3751246
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-2-(4-methylphenyl)sulfonylethanone
CID 5154703
2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate
CID 3857212
(E)-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 81208224
1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one
CID 4685886
(E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031148
3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one
CID 69022271
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-4-(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 74228782

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one (CID 3821360) is 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)N2CCOC(COc3ccc(F)cc3C(C)=O)C2)c(Cl)c1OC.
What is the InChIKey of 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is YANNEYFBTSXJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFNO6/c1-15(28)19-12-17(26)6-8-20(19)33-14-18-13-27(10-11-32-18)22(29)9-5-16-4-7-21(30-2)24(31-3)23(16)25/h4-9,12,18H,10-11,13-14H2,1-3H3.
What are the key properties of 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one?
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 477.92 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3821360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).