2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane

C32H30F8O6 — CID 59791148

IUPAC2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane
SMILESFc1cc(OCC2CO2)ccc1CCCOc1ccc(OCCCc2ccc(OCC3CO3)cc2F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C32H30F8O6/c33-25-13-21(43-15-23-17-45-23)7-5-19(25)3-1-11-41-27-9-10-28(30(32(38,39)40)29(27)31(35,36)37)42-12-2-4-20-6-8-22(14-26(20)34)44-16-24-18-46-24/h5-10,13-14,23-24H,1-4,11-12,15-18H2
InChIKeyYQUPHTPQLHSJQC-UHFFFAOYSA-N
MW662.57 g/mol
LogP7.58
Rot. Bonds16

About 2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane

2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane (PubChem CID 59791148) has the molecular formula C32H30F8O6 and a molecular weight of 662.57 g/mol. Its IUPAC name is 2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane
PubChem CID59791148
Molecular FormulaC32H30F8O6
Molecular Weight662.57 g/mol
Exact Mass662.19
IUPAC Name2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane
SMILESFc1cc(OCC2CO2)ccc1CCCOc1ccc(OCCCc2ccc(OCC3CO3)cc2F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C32H30F8O6/c33-25-13-21(43-15-23-17-45-23)7-5-19(25)3-1-11-41-27-9-10-28(30(32(38,39)40)29(27)31(35,36)37)42-12-2-4-20-6-8-22(14-26(20)34)44-16-24-18-46-24/h5-10,13-14,23-24H,1-4,11-12,15-18H2
InChIKeyYQUPHTPQLHSJQC-UHFFFAOYSA-N
XLogP7.58
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.57
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane with MolForge

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Related Compounds

6-[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]hexyl prop-2-enoate
CID 58776316
2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane
CID 91501744
[4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791115
(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]oxirane
CID 130493263
2-[[2-dodecyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 141160352
2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 150990294
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline
CID 174763555
(2S)-2-[[2-(3-methoxypropyl)-5-methylphenoxy]methyl]oxirane
CID 142614302
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate
CID 59790530
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane?
The IUPAC name of 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) is 2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane is Fc1cc(OCC2CO2)ccc1CCCOc1ccc(OCCCc2ccc(OCC3CO3)cc2F)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane?
The InChIKey is YQUPHTPQLHSJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F8O6/c33-25-13-21(43-15-23-17-45-23)7-5-19(25)3-1-11-41-27-9-10-28(30(32(38,39)40)29(27)31(35,36)37)42-12-2-4-20-6-8-22(14-26(20)34)44-16-24-18-46-24/h5-10,13-14,23-24H,1-4,11-12,15-18H2.
What are the key properties of 2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane?
2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane has a molecular weight of 662.57 g/mol, XLogP of 7.58, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 59791148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).