2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate

C40H40N2O10 — CID 101238916

IUPAC2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate
SMILESO=C(OCCOCCOCCOC(=O)c1ccc(/C=N/c2ccc(OCC3CO3)cc2)cc1)c1ccc(/C=N/c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C40H40N2O10/c43-39(31-5-1-29(2-6-31)23-41-33-9-13-35(14-10-33)49-25-37-27-51-37)47-21-19-45-17-18-46-20-22-48-40(44)32-7-3-30(4-8-32)24-42-34-11-15-36(16-12-34)50-26-38-28-52-38/h1-16,23-24,37-38H,17-22,25-28H2/b41-23+,42-24+
InChIKeyITHQNJBLVYHGCQ-WAJJMWJGSA-N
MW708.76 g/mol
LogP5.79
Rot. Bonds21

About 2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate

2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate (PubChem CID 101238916) has the molecular formula C40H40N2O10 and a molecular weight of 708.76 g/mol. Its IUPAC name is 2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate.

Molecular Properties

Compound Name2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate
PubChem CID101238916
Molecular FormulaC40H40N2O10
Molecular Weight708.76 g/mol
Exact Mass708.27
IUPAC Name2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate
SMILESO=C(OCCOCCOCCOC(=O)c1ccc(/C=N/c2ccc(OCC3CO3)cc2)cc1)c1ccc(/C=N/c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C40H40N2O10/c43-39(31-5-1-29(2-6-31)23-41-33-9-13-35(14-10-33)49-25-37-27-51-37)47-21-19-45-17-18-46-20-22-48-40(44)32-7-3-30(4-8-32)24-42-34-11-15-36(16-12-34)50-26-38-28-52-38/h1-16,23-24,37-38H,17-22,25-28H2/b41-23+,42-24+
InChIKeyITHQNJBLVYHGCQ-WAJJMWJGSA-N
XLogP5.79
TPSA139.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.76
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate with MolForge

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Related Compounds

3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate
CID 101120130
oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate
CID 101211626
6-[4-(oxiran-2-ylmethoxy)benzoyl]oxyhexyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495906
2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 101349511
1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine
CID 101226440
3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
CID 102594777
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
N-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[3-[2,4,6,8-tetramethyl-4,6,8-tris[3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]phenoxy]propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propoxy]phenyl]methanimine
CID 102109433
cyclopropylmethyl 4-(oxiran-2-ylmethoxy)benzoate
CID 159138590
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
propyl 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoate
CID 4504442
propyl 4-[(4-bromophenyl)methylideneamino]benzoate
CID 2243695

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate?
The IUPAC name of 2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate (CID 101238916) is 2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate.
What is the SMILES notation for 2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate?
The canonical SMILES for 2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate is O=C(OCCOCCOCCOC(=O)c1ccc(/C=N/c2ccc(OCC3CO3)cc2)cc1)c1ccc(/C=N/c2ccc(OCC3CO3)cc2)cc1.
What is the InChIKey of 2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate?
The InChIKey is ITHQNJBLVYHGCQ-WAJJMWJGSA-N. The full InChI is InChI=1S/C40H40N2O10/c43-39(31-5-1-29(2-6-31)23-41-33-9-13-35(14-10-33)49-25-37-27-51-37)47-21-19-45-17-18-46-20-22-48-40(44)32-7-3-30(4-8-32)24-42-34-11-15-36(16-12-34)50-26-38-28-52-38/h1-16,23-24,37-38H,17-22,25-28H2/b41-23+,42-24+.
What are the key properties of 2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate?
2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate has a molecular weight of 708.76 g/mol, XLogP of 5.79, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate is sourced from PubChem (CID 101238916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).