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

C28H20F4O5 — CID 170034770

IUPAC3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc(-c2ccc3c(oc4c(F)c(OC(=O)C=C)ccc43)c2C(F)(F)F)cc1
InChIInChI=1S/C28H20F4O5/c1-3-22(33)35-15-5-6-16-7-9-17(10-8-16)18-11-12-19-20-13-14-21(36-23(34)4-2)25(29)27(20)37-26(19)24(18)28(30,31)32/h3-4,7-14H,1-2,5-6,15H2
InChIKeyCLDOPEIQACLCHJ-UHFFFAOYSA-N
MW512.46 g/mol
LogP7.16
Rot. Bonds8

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

3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate (PubChem CID 170034770) has the molecular formula C28H20F4O5 and a molecular weight of 512.46 g/mol. Its IUPAC name is 3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate
PubChem CID170034770
Molecular FormulaC28H20F4O5
Molecular Weight512.46 g/mol
Exact Mass512.12
IUPAC Name3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc(-c2ccc3c(oc4c(F)c(OC(=O)C=C)ccc43)c2C(F)(F)F)cc1
InChIInChI=1S/C28H20F4O5/c1-3-22(33)35-15-5-6-16-7-9-17(10-8-16)18-11-12-19-20-13-14-21(36-23(34)4-2)25(29)27(20)37-26(19)24(18)28(30,31)32/h3-4,7-14H,1-2,5-6,15H2
InChIKeyCLDOPEIQACLCHJ-UHFFFAOYSA-N
XLogP7.16
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 57.16
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-fluoro-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]propyl prop-2-enoate
CID 170034174
3-[4-(6-fluoro-7-prop-2-enoyloxydibenzothiophen-3-yl)phenyl]propyl prop-2-enoate
CID 170030848
3-[4-[6-fluoro-4-methoxy-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]phenyl]propyl 2-methylprop-2-enoate
CID 170034716
3-[4-(6-methyl-7-prop-2-enoyloxydibenzofuran-3-yl)phenyl]propyl prop-2-enoate
CID 170034819
8-[4-[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]-2,3-bis(trifluoromethyl)phenyl]phenoxy]octyl prop-2-enoate
CID 89021164
[4-[4-methoxy-7-prop-2-enoyloxy-6-(trifluoromethyl)dibenzofuran-3-yl]phenyl] prop-2-enoate
CID 170035434
3-[7-prop-2-enoyloxy-4,6-bis(trifluoromethoxy)dibenzofuran-3-yl]propyl prop-2-enoate
CID 170034369
3-[4-[6-methoxy-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate
CID 170022438
[4-(4,6-dimethyl-7-prop-2-enoyloxydibenzofuran-3-yl)phenyl] prop-2-enoate
CID 170034889
[4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)-2,6-difluorophenyl] 2-methylprop-2-enoate;[4-(3,5-difluoro-4-prop-2-enoyloxyphenyl)-2,3-difluorophenyl] prop-2-enoate;[3-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate;2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl prop-2-enoate;[4-(4-prop-2-enoyloxyphenyl)phenyl]methyl prop-2-enoate;3-[4-(4-prop-2-enoyloxyphenyl)phenyl]propyl prop-2-enoate
CID 159536784
3-(4-ethenylphenyl)propyl prop-2-enoate
CID 163299713
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate?
The IUPAC name of 3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate (CID 170034770) is 3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate is C=CC(=O)OCCCc1ccc(-c2ccc3c(oc4c(F)c(OC(=O)C=C)ccc43)c2C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate?
The InChIKey is CLDOPEIQACLCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4O5/c1-3-22(33)35-15-5-6-16-7-9-17(10-8-16)18-11-12-19-20-13-14-21(36-23(34)4-2)25(29)27(20)37-26(19)24(18)28(30,31)32/h3-4,7-14H,1-2,5-6,15H2.
What are the key properties of 3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate?
3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate has a molecular weight of 512.46 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-fluoro-7-prop-2-enoyloxy-4-(trifluoromethyl)dibenzofuran-3-yl]phenyl]propyl prop-2-enoate is sourced from PubChem (CID 170034770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).