3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate

C22H16F4O5 — CID 170034174

IUPAC3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc2c(oc3c(C(F)(F)F)c(OC(=O)C=C)ccc32)c1F
InChIInChI=1S/C22H16F4O5/c1-3-16(27)29-11-5-6-12-7-8-14-13-9-10-15(30-17(28)4-2)18(22(24,25)26)20(13)31-21(14)19(12)23/h3-4,7-10H,1-2,5-6,11H2
InChIKeyXWNSYLDFARTWNB-UHFFFAOYSA-N
MW436.36 g/mol
LogP5.50
Rot. Bonds7

About 3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate

3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate (PubChem CID 170034174) has the molecular formula C22H16F4O5 and a molecular weight of 436.36 g/mol. Its IUPAC name is 3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate
PubChem CID170034174
Molecular FormulaC22H16F4O5
Molecular Weight436.36 g/mol
Exact Mass436.09
IUPAC Name3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc2c(oc3c(C(F)(F)F)c(OC(=O)C=C)ccc32)c1F
InChIInChI=1S/C22H16F4O5/c1-3-16(27)29-11-5-6-12-7-8-14-13-9-10-15(30-17(28)4-2)18(22(24,25)26)20(13)31-21(14)19(12)23/h3-4,7-10H,1-2,5-6,11H2
InChIKeyXWNSYLDFARTWNB-UHFFFAOYSA-N
XLogP5.50
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.36
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate
CID 170034770
3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate
CID 170034369
3-[7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzothiophen-3-yl]propyl prop-2-enoate
CID 170020857
6-[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]hexyl prop-2-enoate
CID 58776316
[4-[4-methoxy-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]phenyl] prop-2-enoate
CID 170035434
3-[4-(6-methyl-7-prop-2-enoyloxydibenzofuran-3-yl)phenyl]propyl prop-2-enoate
CID 170034819
3-[6-fluoro-4-methyl-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]propyl 2-methylprop-2-enoate
CID 170033763
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776450
[4-[3-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 3-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776217
3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate
CID 170030848
8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate
CID 89021164
4-pyren-1-ylbutyl prop-2-enoate
CID 71405631

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate?
The IUPAC name of 3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate (CID 170034174) is 3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate?
The canonical SMILES for 3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate is C=CC(=O)OCCCc1ccc2c(oc3c(C(F)(F)F)c(OC(=O)C=C)ccc32)c1F.
What is the InChIKey of 3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate?
The InChIKey is XWNSYLDFARTWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4O5/c1-3-16(27)29-11-5-6-12-7-8-14-13-9-10-15(30-17(28)4-2)18(22(24,25)26)20(13)31-21(14)19(12)23/h3-4,7-10H,1-2,5-6,11H2.
What are the key properties of 3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate?
3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate has a molecular weight of 436.36 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate is sourced from PubChem (CID 170034174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).