bis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate

C46H48N2O6 — CID 102065161

IUPACbis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate
SMILESCc1ccc(/N=C/c2ccc(OCCCCCOC(=O)c3ccccc3C(=O)OCCCCCOc3ccc(/C=N/c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H48N2O6/c1-35-13-21-39(22-14-35)47-33-37-17-25-41(26-18-37)51-29-7-3-9-31-53-45(49)43-11-5-6-12-44(43)46(50)54-32-10-4-8-30-52-42-27-19-38(20-28-42)34-48-40-23-15-36(2)16-24-40/h5-6,11-28,33-34H,3-4,7-10,29-32H2,1-2H3/b47-33+,48-34+
InChIKeyGGBLJMQHKXBNCI-YZYHKDCPSA-N
MW724.90 g/mol
LogP10.62
Rot. Bonds20

About bis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate

bis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate (PubChem CID 102065161) has the molecular formula C46H48N2O6 and a molecular weight of 724.90 g/mol. Its IUPAC name is bis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate
PubChem CID102065161
Molecular FormulaC46H48N2O6
Molecular Weight724.90 g/mol
Exact Mass724.35
IUPAC Namebis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate
SMILESCc1ccc(/N=C/c2ccc(OCCCCCOC(=O)c3ccccc3C(=O)OCCCCCOc3ccc(/C=N/c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H48N2O6/c1-35-13-21-39(22-14-35)47-33-37-17-25-41(26-18-37)51-29-7-3-9-31-53-45(49)43-11-5-6-12-44(43)46(50)54-32-10-4-8-30-52-42-27-19-38(20-28-42)34-48-40-23-15-36(2)16-24-40/h5-6,11-28,33-34H,3-4,7-10,29-32H2,1-2H3/b47-33+,48-34+
InChIKeyGGBLJMQHKXBNCI-YZYHKDCPSA-N
XLogP10.62
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.90
LogP ≤ 510.62
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'}

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Related Compounds

bis[3-[4-[(4-butylphenyl)iminomethyl]phenoxy]propyl] benzene-1,2-dicarboxylate
CID 102065143
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
bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate
CID 101231338
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042811
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 101349511
(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
CID 101042818

Frequently Asked Questions

What is the IUPAC name of bis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate (CID 102065161) is bis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate is Cc1ccc(/N=C/c2ccc(OCCCCCOC(=O)c3ccccc3C(=O)OCCCCCOc3ccc(/C=N/c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate?
The InChIKey is GGBLJMQHKXBNCI-YZYHKDCPSA-N. The full InChI is InChI=1S/C46H48N2O6/c1-35-13-21-39(22-14-35)47-33-37-17-25-41(26-18-37)51-29-7-3-9-31-53-45(49)43-11-5-6-12-44(43)46(50)54-32-10-4-8-30-52-42-27-19-38(20-28-42)34-48-40-23-15-36(2)16-24-40/h5-6,11-28,33-34H,3-4,7-10,29-32H2,1-2H3/b47-33+,48-34+.
What are the key properties of bis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate?
bis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate has a molecular weight of 724.90 g/mol, XLogP of 10.62, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 102065161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).