[4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate

C47H60N2O6 — CID 101122145

IUPAC[4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate
SMILESO=C(Oc1ccc(/C=N/c2ccc(OCCCCCCCCCCO)cc2)cc1)c1ccc(/C=N/c2ccc(OCCCCCCCCCCO)cc2)cc1
InChIInChI=1S/C47H60N2O6/c50-33-13-9-5-1-3-7-11-15-35-53-44-29-23-42(24-30-44)48-37-39-17-21-41(22-18-39)47(52)55-46-27-19-40(20-28-46)38-49-43-25-31-45(32-26-43)54-36-16-12-8-4-2-6-10-14-34-51/h17-32,37-38,50-51H,1-16,33-36H2/b48-37+,49-38+
InChIKeyTTXGILJLNXTBSC-XWQCQBFISA-N
MW749.01 g/mol
LogP11.39
Rot. Bonds28

About [4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate

[4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate (PubChem CID 101122145) has the molecular formula C47H60N2O6 and a molecular weight of 749.01 g/mol. Its IUPAC name is [4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate.

Molecular Properties

Compound Name[4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate
PubChem CID101122145
Molecular FormulaC47H60N2O6
Molecular Weight749.01 g/mol
Exact Mass748.45
IUPAC Name[4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate
SMILESO=C(Oc1ccc(/C=N/c2ccc(OCCCCCCCCCCO)cc2)cc1)c1ccc(/C=N/c2ccc(OCCCCCCCCCCO)cc2)cc1
InChIInChI=1S/C47H60N2O6/c50-33-13-9-5-1-3-7-11-15-35-53-44-29-23-42(24-30-44)48-37-39-17-21-41(22-18-39)47(52)55-46-27-19-40(20-28-46)38-49-43-25-31-45(32-26-43)54-36-16-12-8-4-2-6-10-14-34-51/h17-32,37-38,50-51H,1-16,33-36H2/b48-37+,49-38+
InChIKeyTTXGILJLNXTBSC-XWQCQBFISA-N
XLogP11.39
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.01
LogP ≤ 511.39
H-Bond Donors ≤ 52
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'}

Analyze [4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate with MolForge

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Related Compounds

[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
CID 164936549
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate
CID 101361121
[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 122390429
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-decoxybenzoate
CID 101361123
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016507
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate?
The IUPAC name of [4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate (CID 101122145) is [4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate.
What is the SMILES notation for [4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate?
The canonical SMILES for [4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate is O=C(Oc1ccc(/C=N/c2ccc(OCCCCCCCCCCO)cc2)cc1)c1ccc(/C=N/c2ccc(OCCCCCCCCCCO)cc2)cc1.
What is the InChIKey of [4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate?
The InChIKey is TTXGILJLNXTBSC-XWQCQBFISA-N. The full InChI is InChI=1S/C47H60N2O6/c50-33-13-9-5-1-3-7-11-15-35-53-44-29-23-42(24-30-44)48-37-39-17-21-41(22-18-39)47(52)55-46-27-19-40(20-28-46)38-49-43-25-31-45(32-26-43)54-36-16-12-8-4-2-6-10-14-34-51/h17-32,37-38,50-51H,1-16,33-36H2/b48-37+,49-38+.
What are the key properties of [4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate?
[4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate has a molecular weight of 749.01 g/mol, XLogP of 11.39, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate is sourced from PubChem (CID 101122145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).