2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane

C27H27FO8 — CID 59790799

IUPAC2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane
SMILESFc1cc(-c2ccc(OCOCC3CO3)cc2)ccc1OCOc1ccc(OCOCC2CO2)cc1
InChIInChI=1S/C27H27FO8/c28-26-11-20(19-1-4-21(5-2-19)33-16-29-12-24-14-31-24)3-10-27(26)36-18-35-23-8-6-22(7-9-23)34-17-30-13-25-15-32-25/h1-11,24-25H,12-18H2
InChIKeyCYAINYIOUYSQQM-UHFFFAOYSA-N
MW498.50 g/mol
LogP4.41
Rot. Bonds15

About 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane

2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane (PubChem CID 59790799) has the molecular formula C27H27FO8 and a molecular weight of 498.50 g/mol. Its IUPAC name is 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane.

Molecular Properties

Compound Name2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane
PubChem CID59790799
Molecular FormulaC27H27FO8
Molecular Weight498.50 g/mol
Exact Mass498.17
IUPAC Name2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane
SMILESFc1cc(-c2ccc(OCOCC3CO3)cc2)ccc1OCOc1ccc(OCOCC2CO2)cc1
InChIInChI=1S/C27H27FO8/c28-26-11-20(19-1-4-21(5-2-19)33-16-29-12-24-14-31-24)3-10-27(26)36-18-35-23-8-6-22(7-9-23)34-17-30-13-25-15-32-25/h1-11,24-25H,12-18H2
InChIKeyCYAINYIOUYSQQM-UHFFFAOYSA-N
XLogP4.41
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane with MolForge

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Related Compounds

2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane
CID 59790718
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59790588
2-[[4-[2,3-difluoro-4-[4-(oxiran-2-ylmethoxymethoxy)phenyl]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790615
2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790608
[4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791115
2-[2-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87441812
2-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]methoxymethyl]oxirane
CID 72562916
2-[[4-[2-(4-chlorophenyl)ethyl]phenoxy]methoxymethyl]oxirane
CID 59790958
[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
[3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791149
2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87442404

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane?
The IUPAC name of 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane (CID 59790799) is 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane.
What is the SMILES notation for 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane?
The canonical SMILES for 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane is Fc1cc(-c2ccc(OCOCC3CO3)cc2)ccc1OCOc1ccc(OCOCC2CO2)cc1.
What is the InChIKey of 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane?
The InChIKey is CYAINYIOUYSQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO8/c28-26-11-20(19-1-4-21(5-2-19)33-16-29-12-24-14-31-24)3-10-27(26)36-18-35-23-8-6-22(7-9-23)34-17-30-13-25-15-32-25/h1-11,24-25H,12-18H2.
What are the key properties of 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane?
2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane has a molecular weight of 498.50 g/mol, XLogP of 4.41, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane is sourced from PubChem (CID 59790799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).