[4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate

C23H26O6 — CID 58309047

IUPAC[4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
SMILESCC1(CCOc2ccc(OC(=O)c3ccc(OCCCC4CO4)cc3)cc2)CO1
InChIInChI=1S/C23H26O6/c1-23(16-28-23)12-14-26-19-8-10-20(11-9-19)29-22(24)17-4-6-18(7-5-17)25-13-2-3-21-15-27-21/h4-11,21H,2-3,12-16H2,1H3
InChIKeyFPZZUKFQBRRVRI-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.02
Rot. Bonds11

About [4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate

[4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate (PubChem CID 58309047) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is [4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate.

Molecular Properties

Compound Name[4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
PubChem CID58309047
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name[4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
SMILESCC1(CCOc2ccc(OC(=O)c3ccc(OCCCC4CO4)cc3)cc2)CO1
InChIInChI=1S/C23H26O6/c1-23(16-28-23)12-14-26-19-8-10-20(11-9-19)29-22(24)17-4-6-18(7-5-17)25-13-2-3-21-15-27-21/h4-11,21H,2-3,12-16H2,1H3
InChIKeyFPZZUKFQBRRVRI-UHFFFAOYSA-N
XLogP4.02
TPSA69.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
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-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
[4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 59318850
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
[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-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843
4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
CID 58895340
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884591
benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate
CID 58309147
methyl 4-[3-(oxolan-2-yl)propoxy]benzoate
CID 65158529
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate?
The IUPAC name of [4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate (CID 58309047) is [4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate.
What is the SMILES notation for [4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate?
The canonical SMILES for [4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate is CC1(CCOc2ccc(OC(=O)c3ccc(OCCCC4CO4)cc3)cc2)CO1.
What is the InChIKey of [4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate?
The InChIKey is FPZZUKFQBRRVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-23(16-28-23)12-14-26-19-8-10-20(11-9-19)29-22(24)17-4-6-18(7-5-17)25-13-2-3-21-15-27-21/h4-11,21H,2-3,12-16H2,1H3.
What are the key properties of [4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate?
[4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate has a molecular weight of 398.46 g/mol, XLogP of 4.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methyloxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate is sourced from PubChem (CID 58309047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).