[4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate

C30H25F7O10 — CID 59791115

IUPAC[4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
SMILESO=C(Oc1ccc(OCOc2ccc(OCOCC3CO3)cc2F)c(C(F)(F)F)c1C(F)(F)F)c1ccc(OCOCC2CO2)cc1
InChIInChI=1S/C30H25F7O10/c31-22-9-19(44-15-40-11-21-13-42-21)5-6-23(22)45-16-46-24-7-8-25(27(30(35,36)37)26(24)29(32,33)34)47-28(38)17-1-3-18(4-2-17)43-14-39-10-20-12-41-20/h1-9,20-21H,10-16H2
InChIKeyQOUQGYMWSHUWKH-UHFFFAOYSA-N
MW678.51 g/mol
LogP6.00
Rot. Bonds16

About [4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate

[4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate (PubChem CID 59791115) has the molecular formula C30H25F7O10 and a molecular weight of 678.51 g/mol. Its IUPAC name is [4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate.

Molecular Properties

Compound Name[4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
PubChem CID59791115
Molecular FormulaC30H25F7O10
Molecular Weight678.51 g/mol
Exact Mass678.13
IUPAC Name[4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
SMILESO=C(Oc1ccc(OCOc2ccc(OCOCC3CO3)cc2F)c(C(F)(F)F)c1C(F)(F)F)c1ccc(OCOCC2CO2)cc1
InChIInChI=1S/C30H25F7O10/c31-22-9-19(44-15-40-11-21-13-42-21)5-6-23(22)45-16-46-24-7-8-25(27(30(35,36)37)26(24)29(32,33)34)47-28(38)17-1-3-18(4-2-17)43-14-39-10-20-12-41-20/h1-9,20-21H,10-16H2
InChIKeyQOUQGYMWSHUWKH-UHFFFAOYSA-N
XLogP6.00
TPSA106.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.51
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
[3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791149
[7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59790874
2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790799
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate
CID 59790530
[4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium)
CID 160922306
[3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate
CID 59790544
[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 21138311
2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane
CID 59791148
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane
CID 59790718
[9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586898

Frequently Asked Questions

What is the IUPAC name of [4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate?
The IUPAC name of [4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate (CID 59791115) is [4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate.
What is the SMILES notation for [4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate?
The canonical SMILES for [4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate is O=C(Oc1ccc(OCOc2ccc(OCOCC3CO3)cc2F)c(C(F)(F)F)c1C(F)(F)F)c1ccc(OCOCC2CO2)cc1.
What is the InChIKey of [4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate?
The InChIKey is QOUQGYMWSHUWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F7O10/c31-22-9-19(44-15-40-11-21-13-42-21)5-6-23(22)45-16-46-24-7-8-25(27(30(35,36)37)26(24)29(32,33)34)47-28(38)17-1-3-18(4-2-17)43-14-39-10-20-12-41-20/h1-9,20-21H,10-16H2.
What are the key properties of [4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate?
[4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate has a molecular weight of 678.51 g/mol, XLogP of 6.00, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate is sourced from PubChem (CID 59791115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).