[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate

C54H64N2O6 — CID 102214417

IUPAC[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C54H64N2O6/c1-3-5-7-9-10-11-12-13-14-15-16-18-39-60-50-36-32-48(33-37-50)56-42-44-24-28-46(29-25-44)54(58)62-52-21-19-20-51(40-52)61-53(57)45-26-22-43(23-27-45)41-55-47-30-34-49(35-31-47)59-38-17-8-6-4-2/h19-37,40-42H,3-18,38-39H2,1-2H3/b55-41+,56-42+
InChIKeyZQGSYZDUKAJJAJ-KOUNKJJWSA-N
MW837.11 g/mol
LogP14.67
Rot. Bonds28

About [3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate

[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate (PubChem CID 102214417) has the molecular formula C54H64N2O6 and a molecular weight of 837.11 g/mol. Its IUPAC name is [3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Name[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
PubChem CID102214417
Molecular FormulaC54H64N2O6
Molecular Weight837.11 g/mol
Exact Mass836.48
IUPAC Name[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C54H64N2O6/c1-3-5-7-9-10-11-12-13-14-15-16-18-39-60-50-36-32-48(33-37-50)56-42-44-24-28-46(29-25-44)54(58)62-52-21-19-20-51(40-52)61-53(57)45-26-22-43(23-27-45)41-55-47-30-34-49(35-31-47)59-38-17-8-6-4-2/h19-37,40-42H,3-18,38-39H2,1-2H3/b55-41+,56-42+
InChIKeyZQGSYZDUKAJJAJ-KOUNKJJWSA-N
XLogP14.67
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.11
LogP ≤ 514.67
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

(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
CID 101042818
(3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 171158864
[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-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
(3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate
CID 101042832
[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
CID 102302528
[4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate
CID 101034294
[5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101442573
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate?
The IUPAC name of [3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate (CID 102214417) is [3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate.
What is the SMILES notation for [3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate?
The canonical SMILES for [3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate is CCCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate?
The InChIKey is ZQGSYZDUKAJJAJ-KOUNKJJWSA-N. The full InChI is InChI=1S/C54H64N2O6/c1-3-5-7-9-10-11-12-13-14-15-16-18-39-60-50-36-32-48(33-37-50)56-42-44-24-28-46(29-25-44)54(58)62-52-21-19-20-51(40-52)61-53(57)45-26-22-43(23-27-45)41-55-47-30-34-49(35-31-47)59-38-17-8-6-4-2/h19-37,40-42H,3-18,38-39H2,1-2H3/b55-41+,56-42+.
What are the key properties of [3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate?
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate has a molecular weight of 837.11 g/mol, XLogP of 14.67, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate is sourced from PubChem (CID 102214417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).