[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate

C23H26O6 — CID 101068364

IUPAC[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
SMILESO=C(Oc1ccc(OCCC2CO2)cc1)c1ccc(OCCCCC2CO2)cc1
InChIInChI=1S/C23H26O6/c24-23(29-20-10-8-19(9-11-20)26-14-12-22-16-28-22)17-4-6-18(7-5-17)25-13-2-1-3-21-15-27-21/h4-11,21-22H,1-3,12-16H2
InChIKeyNJDJIIJUBJPAID-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.02
Rot. Bonds12

About [4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate

[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate (PubChem CID 101068364) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is [4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate.

Molecular Properties

Compound Name[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
PubChem CID101068364
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
SMILESO=C(Oc1ccc(OCCC2CO2)cc1)c1ccc(OCCCCC2CO2)cc1
InChIInChI=1S/C23H26O6/c24-23(29-20-10-8-19(9-11-20)26-14-12-22-16-28-22)17-4-6-18(7-5-17)25-13-2-1-3-21-15-27-21/h4-11,21-22H,1-3,12-16H2
InChIKeyNJDJIIJUBJPAID-UHFFFAOYSA-N
XLogP4.02
TPSA69.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(oxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
CID 58090323
[4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 59318850
[3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 101414195
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843
[4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
CID 58309047
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
CID 58895340
2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
CID 87427426
[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate
CID 58586939
[9-methyl-7-(trifluoromethoxy)-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
CID 58586769
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838

Frequently Asked Questions

What is the IUPAC name of [4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate?
The IUPAC name of [4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate (CID 101068364) is [4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate.
What is the SMILES notation for [4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate?
The canonical SMILES for [4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate is O=C(Oc1ccc(OCCC2CO2)cc1)c1ccc(OCCCCC2CO2)cc1.
What is the InChIKey of [4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate?
The InChIKey is NJDJIIJUBJPAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c24-23(29-20-10-8-19(9-11-20)26-14-12-22-16-28-22)17-4-6-18(7-5-17)25-13-2-1-3-21-15-27-21/h4-11,21-22H,1-3,12-16H2.
What are the key properties of [4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate?
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate has a molecular weight of 398.46 g/mol, XLogP of 4.02, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate is sourced from PubChem (CID 101068364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).