[7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate

C36H31F3O10 — CID 59790874

IUPAC[7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
SMILESO=C(Oc1ccc2c(c1)C(C(F)(F)F)c1cc(OCOc3ccc(OCOCC4CO4)cc3)ccc1-2)c1ccc(OCOCC2CO2)cc1
InChIInChI=1S/C36H31F3O10/c37-36(38,39)34-32-13-26(48-21-47-25-7-5-24(6-8-25)46-20-42-16-29-18-44-29)9-11-30(32)31-12-10-27(14-33(31)34)49-35(40)22-1-3-23(4-2-22)45-19-41-15-28-17-43-28/h1-14,28-29,34H,15-21H2
InChIKeyXHTODVUVBNZIEQ-UHFFFAOYSA-N
MW680.63 g/mol
LogP6.50
Rot. Bonds16

About [7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate

[7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate (PubChem CID 59790874) has the molecular formula C36H31F3O10 and a molecular weight of 680.63 g/mol. Its IUPAC name is [7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate.

Molecular Properties

Compound Name[7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
PubChem CID59790874
Molecular FormulaC36H31F3O10
Molecular Weight680.63 g/mol
Exact Mass680.19
IUPAC Name[7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
SMILESO=C(Oc1ccc2c(c1)C(C(F)(F)F)c1cc(OCOc3ccc(OCOCC4CO4)cc3)ccc1-2)c1ccc(OCOCC2CO2)cc1
InChIInChI=1S/C36H31F3O10/c37-36(38,39)34-32-13-26(48-21-47-25-7-5-24(6-8-25)46-20-42-16-29-18-44-29)9-11-30(32)31-12-10-27(14-33(31)34)49-35(40)22-1-3-23(4-2-22)45-19-41-15-28-17-43-28/h1-14,28-29,34H,15-21H2
InChIKeyXHTODVUVBNZIEQ-UHFFFAOYSA-N
XLogP6.50
TPSA106.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.63
LogP ≤ 56.50
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-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791149
[4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791115
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586871
(7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate
CID 89353868
[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
CID 58586769
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
[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
[9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586898
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59790588
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843
[9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586767

Frequently Asked Questions

What is the IUPAC name of [7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate?
The IUPAC name of [7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate (CID 59790874) is [7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate.
What is the SMILES notation for [7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate?
The canonical SMILES for [7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate is O=C(Oc1ccc2c(c1)C(C(F)(F)F)c1cc(OCOc3ccc(OCOCC4CO4)cc3)ccc1-2)c1ccc(OCOCC2CO2)cc1.
What is the InChIKey of [7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate?
The InChIKey is XHTODVUVBNZIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3O10/c37-36(38,39)34-32-13-26(48-21-47-25-7-5-24(6-8-25)46-20-42-16-29-18-44-29)9-11-30(32)31-12-10-27(14-33(31)34)49-35(40)22-1-3-23(4-2-22)45-19-41-15-28-17-43-28/h1-14,28-29,34H,15-21H2.
What are the key properties of [7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate?
[7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate has a molecular weight of 680.63 g/mol, XLogP of 6.50, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate is sourced from PubChem (CID 59790874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).