2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate

C28H20F2O6 — CID 123254535

IUPAC2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate
SMILESC=CC(=O)OC=COc1ccc(-c2ccc(-c3ccc(OC=COC(=O)C=C)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C28H20F2O6/c1-3-27(31)35-15-13-33-22-10-11-23(24(29)18-22)20-7-5-19(6-8-20)21-9-12-26(25(30)17-21)34-14-16-36-28(32)4-2/h3-18H,1-2H2
InChIKeyVBNXTTUVZBQUSJ-UHFFFAOYSA-N
MW490.46 g/mol
LogP6.46
Rot. Bonds10

About 2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate

2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate (PubChem CID 123254535) has the molecular formula C28H20F2O6 and a molecular weight of 490.46 g/mol. Its IUPAC name is 2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate.

Molecular Properties

Compound Name2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate
PubChem CID123254535
Molecular FormulaC28H20F2O6
Molecular Weight490.46 g/mol
Exact Mass490.12
IUPAC Name2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate
SMILESC=CC(=O)OC=COc1ccc(-c2ccc(-c3ccc(OC=COC(=O)C=C)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C28H20F2O6/c1-3-27(31)35-15-13-33-22-10-11-23(24(29)18-22)20-7-5-19(6-8-20)21-9-12-26(25(30)17-21)34-14-16-36-28(32)4-2/h3-18H,1-2H2
InChIKeyVBNXTTUVZBQUSJ-UHFFFAOYSA-N
XLogP6.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-fluoro-4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123353199
2-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenoxy]ethenyl prop-2-enoate
CID 123899301
2-[4-[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl]phenoxy]ethenyl prop-2-enoate
CID 123487127
2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123969143
[(Z)-2-[4-[3-amino-4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenyl]phenoxy]ethenyl] prop-2-enoate
CID 163422530
2-[4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)phenoxy]ethenyl prop-2-enoate
CID 123643106
2-[4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123553742
[4-[3-fluoro-4-(4-formyloxyphenyl)phenyl]phenyl] prop-2-enoate
CID 129143052
[4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 67892187
2-[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]ethenyl prop-2-enoate
CID 123925942
2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123687311
[4-[4-(3-fluoro-4-methoxyphenyl)phenyl]phenyl] prop-2-enoate
CID 135163056

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate?
The IUPAC name of 2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate (CID 123254535) is 2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate.
What is the SMILES notation for 2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate?
The canonical SMILES for 2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate is C=CC(=O)OC=COc1ccc(-c2ccc(-c3ccc(OC=COC(=O)C=C)c(F)c3)cc2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate?
The InChIKey is VBNXTTUVZBQUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2O6/c1-3-27(31)35-15-13-33-22-10-11-23(24(29)18-22)20-7-5-19(6-8-20)21-9-12-26(25(30)17-21)34-14-16-36-28(32)4-2/h3-18H,1-2H2.
What are the key properties of 2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate?
2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate has a molecular weight of 490.46 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate is sourced from PubChem (CID 123254535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).