[4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate

C36H36N2O6 — CID 101016570

IUPAC[4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(/C=N/CCCC/N=C/c3ccc(OC(=O)c4ccc(OCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H36N2O6/c1-3-41-31-19-11-29(12-20-31)35(39)43-33-15-7-27(8-16-33)25-37-23-5-6-24-38-26-28-9-17-34(18-10-28)44-36(40)30-13-21-32(22-14-30)42-4-2/h7-22,25-26H,3-6,23-24H2,1-2H3/b37-25+,38-26+
InChIKeyIJSZOPCNGBHDLX-USKKBRKXSA-N
MW592.69 g/mol
LogP7.24
Rot. Bonds15

About [4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate

[4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate (PubChem CID 101016570) has the molecular formula C36H36N2O6 and a molecular weight of 592.69 g/mol. Its IUPAC name is [4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate
PubChem CID101016570
Molecular FormulaC36H36N2O6
Molecular Weight592.69 g/mol
Exact Mass592.26
IUPAC Name[4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(/C=N/CCCC/N=C/c3ccc(OC(=O)c4ccc(OCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H36N2O6/c1-3-41-31-19-11-29(12-20-31)35(39)43-33-15-7-27(8-16-33)25-37-23-5-6-24-38-26-28-9-17-34(18-10-28)44-36(40)30-13-21-32(22-14-30)42-4-2/h7-22,25-26H,3-6,23-24H2,1-2H3/b37-25+,38-26+
InChIKeyIJSZOPCNGBHDLX-USKKBRKXSA-N
XLogP7.24
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate
CID 101016578
[4-[8-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]octyliminomethyl]phenyl] 4-propoxybenzoate
CID 101016601
[4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate
CID 102078858
[4-[(E)-hydroxyiminomethyl]phenyl] 4-ethoxybenzoate
CID 177398517
[4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3742555
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 6241876
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
(4-ethoxyphenyl) 4-carboxyoxybenzoate
CID 68508169
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5007447
[4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3809444
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-ethoxybenzoate
CID 58003994
[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
CID 143295267

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate (CID 101016570) is [4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(/C=N/CCCC/N=C/c3ccc(OC(=O)c4ccc(OCC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate?
The InChIKey is IJSZOPCNGBHDLX-USKKBRKXSA-N. The full InChI is InChI=1S/C36H36N2O6/c1-3-41-31-19-11-29(12-20-31)35(39)43-33-15-7-27(8-16-33)25-37-23-5-6-24-38-26-28-9-17-34(18-10-28)44-36(40)30-13-21-32(22-14-30)42-4-2/h7-22,25-26H,3-6,23-24H2,1-2H3/b37-25+,38-26+.
What are the key properties of [4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate?
[4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate has a molecular weight of 592.69 g/mol, XLogP of 7.24, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 101016570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).