4-[3-methoxy-4-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one

C24H24F5NO6 — CID 3750249

IUPAC4-[3-methoxy-4-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one
SMILESCOc1cc(CCC(C)=O)ccc1OCC1CN(C(=O)COc2c(F)c(F)c(F)c(F)c2F)CCO1
InChIInChI=1S/C24H24F5NO6/c1-13(31)3-4-14-5-6-16(17(9-14)33-2)35-11-15-10-30(7-8-34-15)18(32)12-36-24-22(28)20(26)19(25)21(27)23(24)29/h5-6,9,15H,3-4,7-8,10-12H2,1-2H3
InChIKeyXSLDQUYKJVYMOM-UHFFFAOYSA-N
MW517.45 g/mol
LogP3.60
Rot. Bonds10

About 4-[3-methoxy-4-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one

4-[3-methoxy-4-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one (PubChem CID 3750249) has the molecular formula C24H24F5NO6 and a molecular weight of 517.45 g/mol. Its IUPAC name is 4-[3-methoxy-4-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[3-methoxy-4-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one
PubChem CID3750249
Molecular FormulaC24H24F5NO6
Molecular Weight517.45 g/mol
Exact Mass517.15
IUPAC Name4-[3-methoxy-4-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one
SMILESCOc1cc(CCC(C)=O)ccc1OCC1CN(C(=O)COc2c(F)c(F)c(F)c(F)c2F)CCO1
InChIInChI=1S/C24H24F5NO6/c1-13(31)3-4-14-5-6-16(17(9-14)33-2)35-11-15-10-30(7-8-34-15)18(32)12-36-24-22(28)20(26)19(25)21(27)23(24)29/h5-6,9,15H,3-4,7-8,10-12H2,1-2H3
InChIKeyXSLDQUYKJVYMOM-UHFFFAOYSA-N
XLogP3.60
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one
CID 3871460
3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile
CID 4983266
4-[3-methoxy-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one
CID 3817337
[5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate
CID 74225382
3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81196735
4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one
CID 3831565
2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]morpholin-2-yl]acetic acid
CID 119248355
1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 81197403
1-[2-[(4-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 46100350
1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone
CID 3697779
1-[2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 46100107
2-(4-chlorophenoxy)-1-[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 46041076

Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one?
The IUPAC name of 4-[3-methoxy-4-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one (CID 3750249) is 4-[3-methoxy-4-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[3-methoxy-4-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one?
The canonical SMILES for 4-[3-methoxy-4-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one is COc1cc(CCC(C)=O)ccc1OCC1CN(C(=O)COc2c(F)c(F)c(F)c(F)c2F)CCO1.
What is the InChIKey of 4-[3-methoxy-4-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one?
The InChIKey is XSLDQUYKJVYMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5NO6/c1-13(31)3-4-14-5-6-16(17(9-14)33-2)35-11-15-10-30(7-8-34-15)18(32)12-36-24-22(28)20(26)19(25)21(27)23(24)29/h5-6,9,15H,3-4,7-8,10-12H2,1-2H3.
What are the key properties of 4-[3-methoxy-4-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one?
4-[3-methoxy-4-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one has a molecular weight of 517.45 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one is sourced from PubChem (CID 3750249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).