bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate

C43H50N2O8 — CID 101231338

IUPACbis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate
SMILESCCCCOc1ccc(/N=C/c2ccc(OCCCOC(=O)CC(=O)OCCCOc3ccc(/C=N/c4ccc(OCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H50N2O8/c1-3-5-25-48-40-21-13-36(14-22-40)44-32-34-9-17-38(18-10-34)50-27-7-29-52-42(46)31-43(47)53-30-8-28-51-39-19-11-35(12-20-39)33-45-37-15-23-41(24-16-37)49-26-6-4-2/h9-24,32-33H,3-8,25-31H2,1-2H3/b44-32+,45-33+
InChIKeyHJSBIINODDDELO-UHLGSUOTSA-N
MW722.88 g/mol
LogP9.26
Rot. Bonds24

About bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate

bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate (PubChem CID 101231338) has the molecular formula C43H50N2O8 and a molecular weight of 722.88 g/mol. Its IUPAC name is bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate.

Molecular Properties

Compound Namebis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate
PubChem CID101231338
Molecular FormulaC43H50N2O8
Molecular Weight722.88 g/mol
Exact Mass722.36
IUPAC Namebis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate
SMILESCCCCOc1ccc(/N=C/c2ccc(OCCCOC(=O)CC(=O)OCCCOc3ccc(/C=N/c4ccc(OCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H50N2O8/c1-3-5-25-48-40-21-13-36(14-22-40)44-32-34-9-17-38(18-10-34)50-27-7-29-52-42(46)31-43(47)53-30-8-28-51-39-19-11-35(12-20-39)33-45-37-15-23-41(24-16-37)49-26-6-4-2/h9-24,32-33H,3-8,25-31H2,1-2H3/b44-32+,45-33+
InChIKeyHJSBIINODDDELO-UHLGSUOTSA-N
XLogP9.26
TPSA114.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.88
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
CID 102594777
6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071844
6-[4-[(4-nonoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071842
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391
bis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate
CID 102065143
4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191
4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748
1-(4-methoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 102149823
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
1-(4-butoxyphenyl)-N-(4-ethylphenyl)methanimine;ethane
CID 143730217

Frequently Asked Questions

What is the IUPAC name of bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate?
The IUPAC name of bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate (CID 101231338) is bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate.
What is the SMILES notation for bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate?
The canonical SMILES for bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate is CCCCOc1ccc(/N=C/c2ccc(OCCCOC(=O)CC(=O)OCCCOc3ccc(/C=N/c4ccc(OCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate?
The InChIKey is HJSBIINODDDELO-UHLGSUOTSA-N. The full InChI is InChI=1S/C43H50N2O8/c1-3-5-25-48-40-21-13-36(14-22-40)44-32-34-9-17-38(18-10-34)50-27-7-29-52-42(46)31-43(47)53-30-8-28-51-39-19-11-35(12-20-39)33-45-37-15-23-41(24-16-37)49-26-6-4-2/h9-24,32-33H,3-8,25-31H2,1-2H3/b44-32+,45-33+.
What are the key properties of bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate?
bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate has a molecular weight of 722.88 g/mol, XLogP of 9.26, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate is sourced from PubChem (CID 101231338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).