1-[4-[2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)phenoxy]phenyl]propan-1-one

C22H21F4NO3 — CID 2985362

IUPAC1-[4-[2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)phenoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2c(F)c(F)c(C=CCN3CCOCC3)c(F)c2F)cc1
InChIInChI=1S/C22H21F4NO3/c1-2-17(28)14-5-7-15(8-6-14)30-22-20(25)18(23)16(19(24)21(22)26)4-3-9-27-10-12-29-13-11-27/h3-8H,2,9-13H2,1H3
InChIKeyGWOQRPXMYLGCPX-UHFFFAOYSA-N
MW423.41 g/mol
LogP4.97
Rot. Bonds7

About 1-[4-[2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)phenoxy]phenyl]propan-1-one

1-[4-[2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)phenoxy]phenyl]propan-1-one (PubChem CID 2985362) has the molecular formula C22H21F4NO3 and a molecular weight of 423.41 g/mol. Its IUPAC name is 1-[4-[2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)phenoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)phenoxy]phenyl]propan-1-one
PubChem CID2985362
Molecular FormulaC22H21F4NO3
Molecular Weight423.41 g/mol
Exact Mass423.15
IUPAC Name1-[4-[2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)phenoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2c(F)c(F)c(C=CCN3CCOCC3)c(F)c2F)cc1
InChIInChI=1S/C22H21F4NO3/c1-2-17(28)14-5-7-15(8-6-14)30-22-20(25)18(23)16(19(24)21(22)26)4-3-9-27-10-12-29-13-11-27/h3-8H,2,9-13H2,1H3
InChIKeyGWOQRPXMYLGCPX-UHFFFAOYSA-N
XLogP4.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-(4-ethoxyphenoxy)-2,3,5,6-tetrafluorophenyl]prop-2-enyl]morpholine
CID 2989740
4-[3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)prop-2-enyl]morpholine
CID 2989142
4-[3-[2,3,5,6-tetrafluoro-4-(2-methoxyphenoxy)phenyl]prop-2-enyl]morpholine;hydrochloride
CID 2990449
4-[3-(2,3,5,6-tetrafluoro-4-propoxyphenyl)prop-2-enyl]morpholine;hydrochloride
CID 2990923
1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]propan-1-one
CID 977024
N-benzyl-2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)aniline
CID 2961470
1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-1-one
CID 66821978
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4-propanoylphenoxy)acetamide
CID 51207835
ethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate
CID 10403543
3-morpholin-4-yl-1-(4-propan-2-yloxyphenyl)propan-1-one;hydrochloride
CID 52997518
1-[4-(3,4-difluorophenoxy)phenyl]propan-1-one
CID 114065895
4-fluoro-2-[(Z)-3-morpholin-4-ylprop-1-enyl]benzenesulfonamide
CID 141431668

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)phenoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)phenoxy]phenyl]propan-1-one (CID 2985362) is 1-[4-[2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)phenoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)phenoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)phenoxy]phenyl]propan-1-one is CCC(=O)c1ccc(Oc2c(F)c(F)c(C=CCN3CCOCC3)c(F)c2F)cc1.
What is the InChIKey of 1-[4-[2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)phenoxy]phenyl]propan-1-one?
The InChIKey is GWOQRPXMYLGCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO3/c1-2-17(28)14-5-7-15(8-6-14)30-22-20(25)18(23)16(19(24)21(22)26)4-3-9-27-10-12-29-13-11-27/h3-8H,2,9-13H2,1H3.
What are the key properties of 1-[4-[2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)phenoxy]phenyl]propan-1-one?
1-[4-[2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)phenoxy]phenyl]propan-1-one has a molecular weight of 423.41 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)phenoxy]phenyl]propan-1-one is sourced from PubChem (CID 2985362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).