3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate

C37H34N2O8 — CID 101120130

IUPAC3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate
SMILESO=C(OCCCOC(=O)c1ccc(/C=N/c2ccc(OCC3CO3)cc2)cc1)c1ccc(/C=N/c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C37H34N2O8/c40-36(28-6-2-26(3-7-28)20-38-30-10-14-32(15-11-30)44-22-34-24-46-34)42-18-1-19-43-37(41)29-8-4-27(5-9-29)21-39-31-12-16-33(17-13-31)45-23-35-25-47-35/h2-17,20-21,34-35H,1,18-19,22-25H2/b38-20+,39-21+
InChIKeyZPMMVOGGUSKAAQ-DAGCGWHASA-N
MW634.69 g/mol
LogP6.15
Rot. Bonds16

About 3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate

3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate (PubChem CID 101120130) has the molecular formula C37H34N2O8 and a molecular weight of 634.69 g/mol. Its IUPAC name is 3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate.

Molecular Properties

Compound Name3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate
PubChem CID101120130
Molecular FormulaC37H34N2O8
Molecular Weight634.69 g/mol
Exact Mass634.23
IUPAC Name3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate
SMILESO=C(OCCCOC(=O)c1ccc(/C=N/c2ccc(OCC3CO3)cc2)cc1)c1ccc(/C=N/c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C37H34N2O8/c40-36(28-6-2-26(3-7-28)20-38-30-10-14-32(15-11-30)44-22-34-24-46-34)42-18-1-19-43-37(41)29-8-4-27(5-9-29)21-39-31-12-16-33(17-13-31)45-23-35-25-47-35/h2-17,20-21,34-35H,1,18-19,22-25H2/b38-20+,39-21+
InChIKeyZPMMVOGGUSKAAQ-DAGCGWHASA-N
XLogP6.15
TPSA120.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

2-[2-[2-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxyethoxy]ethoxy]ethyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate
CID 101238916
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
3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
CID 102594777
1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine
CID 101226440
cyclopropylmethyl 4-(oxiran-2-ylmethoxy)benzoate
CID 159138590
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
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
CID 102267927
2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 101349511
oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
CID 56615855

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate?
The IUPAC name of 3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate (CID 101120130) is 3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate.
What is the SMILES notation for 3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate?
The canonical SMILES for 3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate is O=C(OCCCOC(=O)c1ccc(/C=N/c2ccc(OCC3CO3)cc2)cc1)c1ccc(/C=N/c2ccc(OCC3CO3)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate?
The InChIKey is ZPMMVOGGUSKAAQ-DAGCGWHASA-N. The full InChI is InChI=1S/C37H34N2O8/c40-36(28-6-2-26(3-7-28)20-38-30-10-14-32(15-11-30)44-22-34-24-46-34)42-18-1-19-43-37(41)29-8-4-27(5-9-29)21-39-31-12-16-33(17-13-31)45-23-35-25-47-35/h2-17,20-21,34-35H,1,18-19,22-25H2/b38-20+,39-21+.
What are the key properties of 3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate?
3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate has a molecular weight of 634.69 g/mol, XLogP of 6.15, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoyl]oxypropyl 4-[[4-(oxiran-2-ylmethoxy)phenyl]iminomethyl]benzoate is sourced from PubChem (CID 101120130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).