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

C28H27BrO10 — CID 59791149

IUPAC[3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
SMILESO=C(Oc1ccc(OCOc2ccc(OCOCC3CO3)cc2)c(Br)c1)c1ccc(OCOCC2CO2)cc1
InChIInChI=1S/C28H27BrO10/c29-26-11-23(39-28(30)19-1-3-20(4-2-19)35-16-31-12-24-14-33-24)9-10-27(26)38-18-37-22-7-5-21(6-8-22)36-17-32-13-25-15-34-25/h1-11,24-25H,12-18H2
InChIKeyGBQKRGOPKMGXDY-UHFFFAOYSA-N
MW603.42 g/mol
LogP4.59
Rot. Bonds16

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

[3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate (PubChem CID 59791149) has the molecular formula C28H27BrO10 and a molecular weight of 603.42 g/mol. Its IUPAC name is [3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate.

Molecular Properties

Compound Name[3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
PubChem CID59791149
Molecular FormulaC28H27BrO10
Molecular Weight603.42 g/mol
Exact Mass602.08
IUPAC Name[3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
SMILESO=C(Oc1ccc(OCOc2ccc(OCOCC3CO3)cc2)c(Br)c1)c1ccc(OCOCC2CO2)cc1
InChIInChI=1S/C28H27BrO10/c29-26-11-23(39-28(30)19-1-3-20(4-2-19)35-16-31-12-24-14-33-24)9-10-27(26)38-18-37-22-7-5-21(6-8-22)36-17-32-13-25-15-34-25/h1-11,24-25H,12-18H2
InChIKeyGBQKRGOPKMGXDY-UHFFFAOYSA-N
XLogP4.59
TPSA106.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.42
LogP ≤ 54.59
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

[4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791115
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59790588
[7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59790874
[3-methyl-4-[[4-(oxiran-2-ylmethyl)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethyl)benzoate
CID 59790544
[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 21138311
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
[3-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate
CID 21036042
[4-[(4-methoxyphenoxy)methoxy]-3-methylphenyl] 4-methoxybenzoate
CID 89477375
[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
2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790799
[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 102025920
(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate
CID 100970977

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate?
The IUPAC name of [3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate (CID 59791149) is [3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate.
What is the SMILES notation for [3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate?
The canonical SMILES for [3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate is O=C(Oc1ccc(OCOc2ccc(OCOCC3CO3)cc2)c(Br)c1)c1ccc(OCOCC2CO2)cc1.
What is the InChIKey of [3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate?
The InChIKey is GBQKRGOPKMGXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrO10/c29-26-11-23(39-28(30)19-1-3-20(4-2-19)35-16-31-12-24-14-33-24)9-10-27(26)38-18-37-22-7-5-21(6-8-22)36-17-32-13-25-15-34-25/h1-11,24-25H,12-18H2.
What are the key properties of [3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate?
[3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate has a molecular weight of 603.42 g/mol, XLogP of 4.59, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate is sourced from PubChem (CID 59791149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).