benzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate

C36H32O10 — CID 58309228

IUPACbenzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate
SMILESCC1(COc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCC5(C)CO5)cc4)c(C(=O)OCc4ccccc4)c3)cc2)CO1
InChIInChI=1S/C36H32O10/c1-35(22-43-35)20-41-27-12-8-25(9-13-27)32(37)45-29-16-17-31(30(18-29)34(39)40-19-24-6-4-3-5-7-24)46-33(38)26-10-14-28(15-11-26)42-21-36(2)23-44-36/h3-18H,19-23H2,1-2H3
InChIKeyHMICNFNTNVFSEQ-UHFFFAOYSA-N
MW624.64 g/mol
LogP5.82
Rot. Bonds13

About benzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate

benzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate (PubChem CID 58309228) has the molecular formula C36H32O10 and a molecular weight of 624.64 g/mol. Its IUPAC name is benzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate.

Molecular Properties

Compound Namebenzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate
PubChem CID58309228
Molecular FormulaC36H32O10
Molecular Weight624.64 g/mol
Exact Mass624.20
IUPAC Namebenzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate
SMILESCC1(COc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCC5(C)CO5)cc4)c(C(=O)OCc4ccccc4)c3)cc2)CO1
InChIInChI=1S/C36H32O10/c1-35(22-43-35)20-41-27-12-8-25(9-13-27)32(37)45-29-16-17-31(30(18-29)34(39)40-19-24-6-4-3-5-7-24)46-33(38)26-10-14-28(15-11-26)42-21-36(2)23-44-36/h3-18H,19-23H2,1-2H3
InChIKeyHMICNFNTNVFSEQ-UHFFFAOYSA-N
XLogP5.82
TPSA122.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.64
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate
CID 58309147
(3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate
CID 59702730
[2-[(2-methyloxiran-2-yl)methoxy]-4-phenylmethoxyphenyl] acetate
CID 123744890
2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid
CID 59702732
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 137458150
[4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 175183383
[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
but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate
CID 91941188
[3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
CID 129197744
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
CID 19181931
[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate
CID 58741237

Frequently Asked Questions

What is the IUPAC name of benzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate?
The IUPAC name of benzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate (CID 58309228) is benzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate.
What is the SMILES notation for benzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate?
The canonical SMILES for benzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate is CC1(COc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCC5(C)CO5)cc4)c(C(=O)OCc4ccccc4)c3)cc2)CO1.
What is the InChIKey of benzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate?
The InChIKey is HMICNFNTNVFSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O10/c1-35(22-43-35)20-41-27-12-8-25(9-13-27)32(37)45-29-16-17-31(30(18-29)34(39)40-19-24-6-4-3-5-7-24)46-33(38)26-10-14-28(15-11-26)42-21-36(2)23-44-36/h3-18H,19-23H2,1-2H3.
What are the key properties of benzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate?
benzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate has a molecular weight of 624.64 g/mol, XLogP of 5.82, 13 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-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate is sourced from PubChem (CID 58309228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).