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

C28H25FO6 — CID 59790608

IUPAC2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane
SMILESFc1cc(OCOCC2CO2)ccc1C#Cc1ccc(-c2ccc(OCOCC3CO3)cc2)cc1
InChIInChI=1S/C28H25FO6/c29-28-13-25(35-19-31-15-27-17-33-27)12-9-23(28)6-3-20-1-4-21(5-2-20)22-7-10-24(11-8-22)34-18-30-14-26-16-32-26/h1-2,4-5,7-13,26-27H,14-19H2
InChIKeyHKZRURJTRPGRJC-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.40
Rot. Bonds11

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

2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane (PubChem CID 59790608) has the molecular formula C28H25FO6 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane.

Molecular Properties

Compound Name2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane
PubChem CID59790608
Molecular FormulaC28H25FO6
Molecular Weight476.50 g/mol
Exact Mass476.16
IUPAC Name2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane
SMILESFc1cc(OCOCC2CO2)ccc1C#Cc1ccc(-c2ccc(OCOCC3CO3)cc2)cc1
InChIInChI=1S/C28H25FO6/c29-28-13-25(35-19-31-15-27-17-33-27)12-9-23(28)6-3-20-1-4-21(5-2-20)22-7-10-24(11-8-22)34-18-30-14-26-16-32-26/h1-2,4-5,7-13,26-27H,14-19H2
InChIKeyHKZRURJTRPGRJC-UHFFFAOYSA-N
XLogP4.40
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790799
2-[[4-[2,3-difluoro-4-[4-(oxiran-2-ylmethoxymethoxy)phenyl]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790615
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59790588
4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile
CID 59791049
2-[2-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87441812
4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol
CID 106930254
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
2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile
CID 59790919
2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane
CID 100977910
2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857630
ethoxyethane;2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 88710834

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane?
The IUPAC name of 2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane (CID 59790608) is 2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane.
What is the SMILES notation for 2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane?
The canonical SMILES for 2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane is Fc1cc(OCOCC2CO2)ccc1C#Cc1ccc(-c2ccc(OCOCC3CO3)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane?
The InChIKey is HKZRURJTRPGRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FO6/c29-28-13-25(35-19-31-15-27-17-33-27)12-9-23(28)6-3-20-1-4-21(5-2-20)22-7-10-24(11-8-22)34-18-30-14-26-16-32-26/h1-2,4-5,7-13,26-27H,14-19H2.
What are the key properties of 2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane?
2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane has a molecular weight of 476.50 g/mol, XLogP of 4.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane is sourced from PubChem (CID 59790608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).