[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate

C26H21F3O8 — CID 59790530

IUPAC[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate
SMILESO=C(Oc1ccc(OCOc2ccc(OCC3CO3)cc2F)c(F)c1)c1ccc(OCC2CO2)cc1F
InChIInChI=1S/C26H21F3O8/c27-21-7-15(31-10-18-12-33-18)1-4-20(21)26(30)37-17-3-6-25(23(29)9-17)36-14-35-24-5-2-16(8-22(24)28)32-11-19-13-34-19/h1-9,18-19H,10-14H2
InChIKeyCAADVLVCCYXCIY-UHFFFAOYSA-N
MW518.44 g/mol
LogP4.29
Rot. Bonds12

About [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate

[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate (PubChem CID 59790530) has the molecular formula C26H21F3O8 and a molecular weight of 518.44 g/mol. Its IUPAC name is [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate
PubChem CID59790530
Molecular FormulaC26H21F3O8
Molecular Weight518.44 g/mol
Exact Mass518.12
IUPAC Name[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate
SMILESO=C(Oc1ccc(OCOc2ccc(OCC3CO3)cc2F)c(F)c1)c1ccc(OCC2CO2)cc1F
InChIInChI=1S/C26H21F3O8/c27-21-7-15(31-10-18-12-33-18)1-4-20(21)26(30)37-17-3-6-25(23(29)9-17)36-14-35-24-5-2-16(8-22(24)28)32-11-19-13-34-19/h1-9,18-19H,10-14H2
InChIKeyCAADVLVCCYXCIY-UHFFFAOYSA-N
XLogP4.29
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59790588
[7-[2-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]benzoate
CID 59318879
[4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791115
[6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 59601904
bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate
CID 101169142
[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 21138311
[7-[2-fluoro-4-[1-(oxiran-2-ylmethoxy)ethoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-(oxiran-2-ylmethoxy)ethoxy]benzoate
CID 89072714
2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790799
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
[3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791149
(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]oxirane
CID 130493263
methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate
CID 118002356

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate?
The IUPAC name of [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate (CID 59790530) is [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate.
What is the SMILES notation for [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate?
The canonical SMILES for [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate is O=C(Oc1ccc(OCOc2ccc(OCC3CO3)cc2F)c(F)c1)c1ccc(OCC2CO2)cc1F.
What is the InChIKey of [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate?
The InChIKey is CAADVLVCCYXCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O8/c27-21-7-15(31-10-18-12-33-18)1-4-20(21)26(30)37-17-3-6-25(23(29)9-17)36-14-35-24-5-2-16(8-22(24)28)32-11-19-13-34-19/h1-9,18-19H,10-14H2.
What are the key properties of [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate?
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate has a molecular weight of 518.44 g/mol, XLogP of 4.29, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate is sourced from PubChem (CID 59790530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).