[4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate

C33H25F3O5 — CID 147599534

IUPAC[4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(COc3ccc(-c4ccc(OC(=O)C(=C)C)cc4)c(F)c3F)c(F)c2)cc1
InChIInChI=1S/C33H25F3O5/c1-19(2)32(37)40-25-11-7-21(8-12-25)23-5-6-24(28(34)17-23)18-39-29-16-15-27(30(35)31(29)36)22-9-13-26(14-10-22)41-33(38)20(3)4/h5-17H,1,3,18H2,2,4H3
InChIKeyFZVZPJGFVVGFBD-UHFFFAOYSA-N
MW558.55 g/mol
LogP7.98
Rot. Bonds9

About [4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 147599534) has the molecular formula C33H25F3O5 and a molecular weight of 558.55 g/mol. Its IUPAC name is [4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate
PubChem CID147599534
Molecular FormulaC33H25F3O5
Molecular Weight558.55 g/mol
Exact Mass558.17
IUPAC Name[4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(COc3ccc(-c4ccc(OC(=O)C(=C)C)cc4)c(F)c3F)c(F)c2)cc1
InChIInChI=1S/C33H25F3O5/c1-19(2)32(37)40-25-11-7-21(8-12-25)23-5-6-24(28(34)17-23)18-39-29-16-15-27(30(35)31(29)36)22-9-13-26(14-10-22)41-33(38)20(3)4/h5-17H,1,3,18H2,2,4H3
InChIKeyFZVZPJGFVVGFBD-UHFFFAOYSA-N
XLogP7.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 139541987
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[4-[3-fluoro-4-[4-(2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 170075417
[4-[3-fluoro-4-[2-(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 147366974
2-[4-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027213
[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 135130145
[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
CID 157390432
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
CID 145418981
[2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 145261223
[4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2-methylprop-2-enoate
CID 59510821
[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 146508311

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate (CID 147599534) is [4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(COc3ccc(-c4ccc(OC(=O)C(=C)C)cc4)c(F)c3F)c(F)c2)cc1.
What is the InChIKey of [4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is FZVZPJGFVVGFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3O5/c1-19(2)32(37)40-25-11-7-21(8-12-25)23-5-6-24(28(34)17-23)18-39-29-16-15-27(30(35)31(29)36)22-9-13-26(14-10-22)41-33(38)20(3)4/h5-17H,1,3,18H2,2,4H3.
What are the key properties of [4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 558.55 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[2,3-difluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-fluorophenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 147599534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).