bis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate

C48H52N2O6 — CID 102065143

IUPACbis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate
SMILESCCCCc1ccc(/N=C/c2ccc(OCCCOC(=O)c3ccccc3C(=O)OCCCOc3ccc(/C=N/c4ccc(CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H52N2O6/c1-3-5-11-37-15-23-41(24-16-37)49-35-39-19-27-43(28-20-39)53-31-9-33-55-47(51)45-13-7-8-14-46(45)48(52)56-34-10-32-54-44-29-21-40(22-30-44)36-50-42-25-17-38(18-26-42)12-6-4-2/h7-8,13-30,35-36H,3-6,9-12,31-34H2,1-2H3/b49-35+,50-36+
InChIKeyOJWGTEWUBMUWFE-YVXAEKBZSA-N
MW752.95 g/mol
LogP11.12
Rot. Bonds22

About bis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate

bis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate (PubChem CID 102065143) has the molecular formula C48H52N2O6 and a molecular weight of 752.95 g/mol. Its IUPAC name is bis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate
PubChem CID102065143
Molecular FormulaC48H52N2O6
Molecular Weight752.95 g/mol
Exact Mass752.38
IUPAC Namebis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate
SMILESCCCCc1ccc(/N=C/c2ccc(OCCCOC(=O)c3ccccc3C(=O)OCCCOc3ccc(/C=N/c4ccc(CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H52N2O6/c1-3-5-11-37-15-23-41(24-16-37)49-35-39-19-27-43(28-20-39)53-31-9-33-55-47(51)45-13-7-8-14-46(45)48(52)56-34-10-32-54-44-29-21-40(22-30-44)36-50-42-25-17-38(18-26-42)12-6-4-2/h7-8,13-30,35-36H,3-6,9-12,31-34H2,1-2H3/b49-35+,50-36+
InChIKeyOJWGTEWUBMUWFE-YVXAEKBZSA-N
XLogP11.12
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.95
LogP ≤ 511.12
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'}

Analyze bis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate
CID 102065161
bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate
CID 101231338
3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
CID 102594777
1-(4-hexoxyphenyl)-N-(4-nonylphenyl)methanimine
CID 2753464
1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine
CID 101084662
N-(4-decylphenyl)-1-(4-pentadecoxyphenyl)methanimine
CID 101243686
1-(4-butoxyphenyl)-N-(4-ethylphenyl)methanimine;ethane
CID 143730217
N-(4-butylphenyl)-1-(4-phenoxyphenyl)methanimine
CID 71367718
N-(4-ethylphenyl)-1-(4-hexadecoxyphenyl)methanimine
CID 2753474
1-(4-ethoxyphenyl)-N-(4-hexylphenyl)methanimine
CID 4065401
1-(4-ethoxyphenyl)-N-(4-hexadecylphenyl)methanimine
CID 86093718
(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042811

Frequently Asked Questions

What is the IUPAC name of bis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate (CID 102065143) is bis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate is CCCCc1ccc(/N=C/c2ccc(OCCCOC(=O)c3ccccc3C(=O)OCCCOc3ccc(/C=N/c4ccc(CCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate?
The InChIKey is OJWGTEWUBMUWFE-YVXAEKBZSA-N. The full InChI is InChI=1S/C48H52N2O6/c1-3-5-11-37-15-23-41(24-16-37)49-35-39-19-27-43(28-20-39)53-31-9-33-55-47(51)45-13-7-8-14-46(45)48(52)56-34-10-32-54-44-29-21-40(22-30-44)36-50-42-25-17-38(18-26-42)12-6-4-2/h7-8,13-30,35-36H,3-6,9-12,31-34H2,1-2H3/b49-35+,50-36+.
What are the key properties of bis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate?
bis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate has a molecular weight of 752.95 g/mol, XLogP of 11.12, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 102065143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).