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

C28H25F3O10 — CID 59790588

IUPAC[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate
SMILESO=C(Oc1ccc(OCOc2ccc(OCOCC3CO3)cc2F)c(F)c1)c1ccc(OCOCC2CO2)cc1F
InChIInChI=1S/C28H25F3O10/c29-23-7-17(37-14-33-10-20-12-35-20)1-4-22(23)28(32)41-19-3-6-27(25(31)9-19)40-16-39-26-5-2-18(8-24(26)30)38-15-34-11-21-13-36-21/h1-9,20-21H,10-16H2
InChIKeyFQSHSQVXBCASEO-UHFFFAOYSA-N
MW578.49 g/mol
LogP4.24
Rot. Bonds16

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

[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate (PubChem CID 59790588) has the molecular formula C28H25F3O10 and a molecular weight of 578.49 g/mol. Its IUPAC name is [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate.

Molecular Properties

Compound Name[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate
PubChem CID59790588
Molecular FormulaC28H25F3O10
Molecular Weight578.49 g/mol
Exact Mass578.14
IUPAC Name[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate
SMILESO=C(Oc1ccc(OCOc2ccc(OCOCC3CO3)cc2F)c(F)c1)c1ccc(OCOCC2CO2)cc1F
InChIInChI=1S/C28H25F3O10/c29-23-7-17(37-14-33-10-20-12-35-20)1-4-22(23)28(32)41-19-3-6-27(25(31)9-19)40-16-39-26-5-2-18(8-24(26)30)38-15-34-11-21-13-36-21/h1-9,20-21H,10-16H2
InChIKeyFQSHSQVXBCASEO-UHFFFAOYSA-N
XLogP4.24
TPSA106.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.49
LogP ≤ 54.24
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-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate
CID 59790530
[4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791115
2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790799
[3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791149
[6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 59601904
[7-[2-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]benzoate
CID 59318879
[7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59790874
2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790608
[7-[2-fluoro-4-[1-(oxiran-2-ylmethoxy)ethoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-(oxiran-2-ylmethoxy)ethoxy]benzoate
CID 89072714
bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate
CID 101169142
2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl]phenyl]methyl]oxirane
CID 59790718
[3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate
CID 59790544

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate?
The IUPAC name of [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate (CID 59790588) is [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate.
What is the SMILES notation for [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate?
The canonical SMILES for [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate is O=C(Oc1ccc(OCOc2ccc(OCOCC3CO3)cc2F)c(F)c1)c1ccc(OCOCC2CO2)cc1F.
What is the InChIKey of [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate?
The InChIKey is FQSHSQVXBCASEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3O10/c29-23-7-17(37-14-33-10-20-12-35-20)1-4-22(23)28(32)41-19-3-6-27(25(31)9-19)40-16-39-26-5-2-18(8-24(26)30)38-15-34-11-21-13-36-21/h1-9,20-21H,10-16H2.
What are the key properties of [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate?
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate has a molecular weight of 578.49 g/mol, XLogP of 4.24, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate is sourced from PubChem (CID 59790588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).