[4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate

C25H18F2O6 — CID 142686433

IUPAC[4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate
SMILESC=C(C)C(=O)OCc1cc(OC(=O)c2ccc(F)cc2)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H18F2O6/c1-15(2)23(28)31-14-18-13-21(32-24(29)16-3-7-19(26)8-4-16)11-12-22(18)33-25(30)17-5-9-20(27)10-6-17/h3-13H,1,14H2,2H3
InChIKeyAAPWKIQHUVZDEC-UHFFFAOYSA-N
MW452.41 g/mol
LogP5.02
Rot. Bonds7

About [4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate

[4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate (PubChem CID 142686433) has the molecular formula C25H18F2O6 and a molecular weight of 452.41 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate
PubChem CID142686433
Molecular FormulaC25H18F2O6
Molecular Weight452.41 g/mol
Exact Mass452.11
IUPAC Name[4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate
SMILESC=C(C)C(=O)OCc1cc(OC(=O)c2ccc(F)cc2)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H18F2O6/c1-15(2)23(28)31-14-18-13-21(32-24(29)16-3-7-19(26)8-4-16)11-12-22(18)33-25(30)17-5-9-20(27)10-6-17/h3-13H,1,14H2,2H3
InChIKeyAAPWKIQHUVZDEC-UHFFFAOYSA-N
XLogP5.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.41
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 23374055
[3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 157155566
[3-fluoro-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330090
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360270
[2,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 159593247
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 22976565
[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330088
[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxy-3-propan-2-ylphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360251
[3-iodo-4-[4-[6-(2-methylprop-2-enoyloxy)hexyl]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexyl]benzoate
CID 130306352
[4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134597376
[4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 21036119
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate?
The IUPAC name of [4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate (CID 142686433) is [4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate is C=C(C)C(=O)OCc1cc(OC(=O)c2ccc(F)cc2)ccc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate?
The InChIKey is AAPWKIQHUVZDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2O6/c1-15(2)23(28)31-14-18-13-21(32-24(29)16-3-7-19(26)8-4-16)11-12-22(18)33-25(30)17-5-9-20(27)10-6-17/h3-13H,1,14H2,2H3.
What are the key properties of [4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate?
[4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate has a molecular weight of 452.41 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate is sourced from PubChem (CID 142686433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).