benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate

C38H36O10 — CID 58309147

IUPACbenzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(OCCCC3CO3)cc2)c(C(=O)OCc2ccccc2)c1)c1ccc(OCCCC2CO2)cc1
InChIInChI=1S/C38H36O10/c39-36(27-10-14-29(15-11-27)42-20-4-8-32-24-44-32)47-31-18-19-35(34(22-31)38(41)46-23-26-6-2-1-3-7-26)48-37(40)28-12-16-30(17-13-28)43-21-5-9-33-25-45-33/h1-3,6-7,10-19,22,32-33H,4-5,8-9,20-21,23-25H2
InChIKeySDKVJVHPHJSVGP-UHFFFAOYSA-N
MW652.70 g/mol
LogP6.60
Rot. Bonds17

About benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate

benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate (PubChem CID 58309147) has the molecular formula C38H36O10 and a molecular weight of 652.70 g/mol. Its IUPAC name is benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate.

Molecular Properties

Compound Namebenzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate
PubChem CID58309147
Molecular FormulaC38H36O10
Molecular Weight652.70 g/mol
Exact Mass652.23
IUPAC Namebenzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(OCCCC3CO3)cc2)c(C(=O)OCc2ccccc2)c1)c1ccc(OCCCC2CO2)cc1
InChIInChI=1S/C38H36O10/c39-36(27-10-14-29(15-11-27)42-20-4-8-32-24-44-32)47-31-18-19-35(34(22-31)38(41)46-23-26-6-2-1-3-7-26)48-37(40)28-12-16-30(17-13-28)43-21-5-9-33-25-45-33/h1-3,6-7,10-19,22,32-33H,4-5,8-9,20-21,23-25H2
InChIKeySDKVJVHPHJSVGP-UHFFFAOYSA-N
XLogP6.60
TPSA122.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
CID 58895340
benzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate
CID 58309228
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
CID 58090323
[4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 175183383
tetradecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
CID 102253340
pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
CID 102253334
[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate
CID 23355783
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
CID 23355754
[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
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate
CID 91941188
[4-[3-cyano-2-isocyano-4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 2-cyano-3-isocyano-4-(oxiran-2-ylmethoxymethyl)benzoate
CID 58309161

Frequently Asked Questions

What is the IUPAC name of benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate?
The IUPAC name of benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate (CID 58309147) is benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate.
What is the SMILES notation for benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate?
The canonical SMILES for benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate is O=C(Oc1ccc(OC(=O)c2ccc(OCCCC3CO3)cc2)c(C(=O)OCc2ccccc2)c1)c1ccc(OCCCC2CO2)cc1.
What is the InChIKey of benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate?
The InChIKey is SDKVJVHPHJSVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36O10/c39-36(27-10-14-29(15-11-27)42-20-4-8-32-24-44-32)47-31-18-19-35(34(22-31)38(41)46-23-26-6-2-1-3-7-26)48-37(40)28-12-16-30(17-13-28)43-21-5-9-33-25-45-33/h1-3,6-7,10-19,22,32-33H,4-5,8-9,20-21,23-25H2.
What are the key properties of benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate?
benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate has a molecular weight of 652.70 g/mol, XLogP of 6.60, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate is sourced from PubChem (CID 58309147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).