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

C29H22F2O6 — CID 123353199

IUPAC2-[2-fluoro-4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
SMILESC=CC(=O)OC=COc1ccc(-c2ccc(-c3ccc(OC=COC(=O)C(=C)C)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C29H22F2O6/c1-4-28(32)36-15-13-34-23-10-11-24(25(30)18-23)21-7-5-20(6-8-21)22-9-12-27(26(31)17-22)35-14-16-37-29(33)19(2)3/h4-18H,1-2H2,3H3
InChIKeyPNINSIJWDVTQCQ-UHFFFAOYSA-N
MW504.49 g/mol
LogP6.85
Rot. Bonds10

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

2-[2-fluoro-4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate (PubChem CID 123353199) has the molecular formula C29H22F2O6 and a molecular weight of 504.49 g/mol. Its IUPAC name is 2-[2-fluoro-4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-fluoro-4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
PubChem CID123353199
Molecular FormulaC29H22F2O6
Molecular Weight504.49 g/mol
Exact Mass504.14
IUPAC Name2-[2-fluoro-4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
SMILESC=CC(=O)OC=COc1ccc(-c2ccc(-c3ccc(OC=COC(=O)C(=C)C)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C29H22F2O6/c1-4-28(32)36-15-13-34-23-10-11-24(25(30)18-23)21-7-5-20(6-8-21)22-9-12-27(26(31)17-22)35-14-16-37-29(33)19(2)3/h4-18H,1-2H2,3H3
InChIKeyPNINSIJWDVTQCQ-UHFFFAOYSA-N
XLogP6.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 56.85
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-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123969143
2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate
CID 123254535
2-[4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123553742
2-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenoxy]ethenyl prop-2-enoate
CID 123899301
2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123687311
2-[4-[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl]phenoxy]ethenyl prop-2-enoate
CID 123487127
2-[6-(4-prop-2-enoyloxyphenyl)naphthalen-2-yl]oxyethenyl 2-methylprop-2-enoate
CID 123781400
[4-[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 147470296
2-[4-(4-prop-2-enoyloxyphenyl)-3-(trifluoromethyl)phenoxy]ethenyl 2-methylprop-2-enoate
CID 123994431
[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660267
2-[4-[2-methyl-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123402652
2-[4-[3-(difluoromethyl)-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123619500

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-fluoro-4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate (CID 123353199) is 2-[2-fluoro-4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-fluoro-4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-fluoro-4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate is C=CC(=O)OC=COc1ccc(-c2ccc(-c3ccc(OC=COC(=O)C(=C)C)c(F)c3)cc2)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate?
The InChIKey is PNINSIJWDVTQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2O6/c1-4-28(32)36-15-13-34-23-10-11-24(25(30)18-23)21-7-5-20(6-8-21)22-9-12-27(26(31)17-22)35-14-16-37-29(33)19(2)3/h4-18H,1-2H2,3H3.
What are the key properties of 2-[2-fluoro-4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate?
2-[2-fluoro-4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate has a molecular weight of 504.49 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate is sourced from PubChem (CID 123353199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).