1-[4-[4-[difluoro-(4-fluoro-2-methylphenyl)methoxy]phenyl]phenyl]prop-2-en-1-one

C23H17F3O2 — CID 59695866

IUPAC1-[4-[4-[difluoro-(4-fluoro-2-methylphenyl)methoxy]phenyl]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(-c2ccc(OC(F)(F)c3ccc(F)cc3C)cc2)cc1
InChIInChI=1S/C23H17F3O2/c1-3-22(27)18-6-4-16(5-7-18)17-8-11-20(12-9-17)28-23(25,26)21-13-10-19(24)14-15(21)2/h3-14H,1H2,2H3
InChIKeyAVTVPDLYALYMNX-UHFFFAOYSA-N
MW382.38 g/mol
LogP6.30
Rot. Bonds6

About 1-[4-[4-[difluoro-(4-fluoro-2-methylphenyl)methoxy]phenyl]phenyl]prop-2-en-1-one

1-[4-[4-[difluoro-(4-fluoro-2-methylphenyl)methoxy]phenyl]phenyl]prop-2-en-1-one (PubChem CID 59695866) has the molecular formula C23H17F3O2 and a molecular weight of 382.38 g/mol. Its IUPAC name is 1-[4-[4-[difluoro-(4-fluoro-2-methylphenyl)methoxy]phenyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[difluoro-(4-fluoro-2-methylphenyl)methoxy]phenyl]phenyl]prop-2-en-1-one
PubChem CID59695866
Molecular FormulaC23H17F3O2
Molecular Weight382.38 g/mol
Exact Mass382.12
IUPAC Name1-[4-[4-[difluoro-(4-fluoro-2-methylphenyl)methoxy]phenyl]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(-c2ccc(OC(F)(F)c3ccc(F)cc3C)cc2)cc1
InChIInChI=1S/C23H17F3O2/c1-3-22(27)18-6-4-16(5-7-18)17-8-11-20(12-9-17)28-23(25,26)21-13-10-19(24)14-15(21)2/h3-14H,1H2,2H3
InChIKeyAVTVPDLYALYMNX-UHFFFAOYSA-N
XLogP6.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.38
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methyl-4-prop-2-enoylphenyl)phenyl]prop-2-en-1-one
CID 141321542
[4-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 122593536
[4-[3-fluoro-5-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate
CID 67472311
1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene
CID 129159452
[4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate
CID 58480264
[4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane
CID 123400778
1-(4-fluoro-2-methylphenyl)-2-[4-(2-fluoropropan-2-yloxy)phenyl]ethanone
CID 144675666
2,2-difluoro-2-[4-(4-fluorophenyl)phenoxy]acetate
CID 162451027
1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 129159429
1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one
CID 59695826
1-[difluoro-(4-methylphenoxy)methyl]-2-fluoro-4-methylbenzene;1-[difluoro-(4-methylphenoxy)methyl]-4-methylbenzene;4-[difluoro-(4-methylphenyl)methoxy]-2-fluoro-1-methylbenzene
CID 143266126
1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 172649659

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[difluoro-(4-fluoro-2-methylphenyl)methoxy]phenyl]phenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[difluoro-(4-fluoro-2-methylphenyl)methoxy]phenyl]phenyl]prop-2-en-1-one (CID 59695866) is 1-[4-[4-[difluoro-(4-fluoro-2-methylphenyl)methoxy]phenyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[difluoro-(4-fluoro-2-methylphenyl)methoxy]phenyl]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[difluoro-(4-fluoro-2-methylphenyl)methoxy]phenyl]phenyl]prop-2-en-1-one is C=CC(=O)c1ccc(-c2ccc(OC(F)(F)c3ccc(F)cc3C)cc2)cc1.
What is the InChIKey of 1-[4-[4-[difluoro-(4-fluoro-2-methylphenyl)methoxy]phenyl]phenyl]prop-2-en-1-one?
The InChIKey is AVTVPDLYALYMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3O2/c1-3-22(27)18-6-4-16(5-7-18)17-8-11-20(12-9-17)28-23(25,26)21-13-10-19(24)14-15(21)2/h3-14H,1H2,2H3.
What are the key properties of 1-[4-[4-[difluoro-(4-fluoro-2-methylphenyl)methoxy]phenyl]phenyl]prop-2-en-1-one?
1-[4-[4-[difluoro-(4-fluoro-2-methylphenyl)methoxy]phenyl]phenyl]prop-2-en-1-one has a molecular weight of 382.38 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[difluoro-(4-fluoro-2-methylphenyl)methoxy]phenyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 59695866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).