2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane

C25H23FO4 — CID 59790718

IUPAC2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane
SMILESFc1cc(-c2ccc(CC3CO3)cc2)ccc1OCOc1ccc(CC2CO2)cc1
InChIInChI=1S/C25H23FO4/c26-24-13-20(19-5-1-17(2-6-19)11-22-14-27-22)7-10-25(24)30-16-29-21-8-3-18(4-9-21)12-23-15-28-23/h1-10,13,22-23H,11-12,14-16H2
InChIKeyGGNFLPNLIQYVPS-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.79
Rot. Bonds9

About 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane

2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane (PubChem CID 59790718) has the molecular formula C25H23FO4 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane
PubChem CID59790718
Molecular FormulaC25H23FO4
Molecular Weight406.45 g/mol
Exact Mass406.16
IUPAC Name2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane
SMILESFc1cc(-c2ccc(CC3CO3)cc2)ccc1OCOc1ccc(CC2CO2)cc1
InChIInChI=1S/C25H23FO4/c26-24-13-20(19-5-1-17(2-6-19)11-22-14-27-22)7-10-25(24)30-16-29-21-8-3-18(4-9-21)12-23-15-28-23/h1-10,13,22-23H,11-12,14-16H2
InChIKeyGGNFLPNLIQYVPS-UHFFFAOYSA-N
XLogP4.79
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790799
[3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate
CID 59790544
3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane
CID 21044101
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59790588
[4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791115
2-[[4-[2,3,4,6-tetrafluoro-5-[4-(oxiran-2-ylmethyl)phenyl]phenyl]phenyl]methyl]oxirane
CID 139746551
[2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate
CID 59791037
2-[(4-pentoxyphenyl)methyl]oxirane
CID 173250908
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate
CID 59790530
1-butoxy-4-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 23391143
2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790608
2-[[4-[2,3-difluoro-4-[4-(oxiran-2-ylmethoxymethoxy)phenyl]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790615

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane?
The IUPAC name of 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane (CID 59790718) is 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane.
What is the SMILES notation for 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane?
The canonical SMILES for 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane is Fc1cc(-c2ccc(CC3CO3)cc2)ccc1OCOc1ccc(CC2CO2)cc1.
What is the InChIKey of 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane?
The InChIKey is GGNFLPNLIQYVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FO4/c26-24-13-20(19-5-1-17(2-6-19)11-22-14-27-22)7-10-25(24)30-16-29-21-8-3-18(4-9-21)12-23-15-28-23/h1-10,13,22-23H,11-12,14-16H2.
What are the key properties of 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane?
2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane has a molecular weight of 406.45 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane is sourced from PubChem (CID 59790718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).