[6-[[4-[(4-dodecoxyphenyl)methylideneamino]benzoyl]oxymethyl]-2-pyridinyl]methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate

C59H75N3O6 — CID 101015073

IUPAC[6-[[4-[(4-dodecoxyphenyl)methylideneamino]benzoyl]oxymethyl]-2-pyridinyl]methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)OCc3cccc(COC(=O)c4ccc(/N=C/c5ccc(OCCCCCCCCCCCC)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C59H75N3O6/c1-3-5-7-9-11-13-15-17-19-21-42-65-56-38-26-48(27-39-56)44-60-52-34-30-50(31-35-52)58(63)67-46-54-24-23-25-55(62-54)47-68-59(64)51-32-36-53(37-33-51)61-45-49-28-40-57(41-29-49)66-43-22-20-18-16-14-12-10-8-6-4-2/h23-41,44-45H,3-22,42-43,46-47H2,1-2H3/b60-44+,61-45+
InChIKeyWNLYFJNUEKWLAR-VHPXMVKLSA-N
MW922.26 g/mol
LogP15.90
Rot. Bonds34

About [6-[[4-[(4-dodecoxyphenyl)methylideneamino]benzoyl]oxymethyl]-2-pyridinyl]methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate

[6-[[4-[(4-dodecoxyphenyl)methylideneamino]benzoyl]oxymethyl]-2-pyridinyl]methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate (PubChem CID 101015073) has the molecular formula C59H75N3O6 and a molecular weight of 922.26 g/mol. Its IUPAC name is [6-[[4-[(4-dodecoxyphenyl)methylideneamino]benzoyl]oxymethyl]-2-pyridinyl]methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Name[6-[[4-[(4-dodecoxyphenyl)methylideneamino]benzoyl]oxymethyl]-2-pyridinyl]methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
PubChem CID101015073
Molecular FormulaC59H75N3O6
Molecular Weight922.26 g/mol
Exact Mass921.57
IUPAC Name[6-[[4-[(4-dodecoxyphenyl)methylideneamino]benzoyl]oxymethyl]-2-pyridinyl]methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)OCc3cccc(COC(=O)c4ccc(/N=C/c5ccc(OCCCCCCCCCCCC)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C59H75N3O6/c1-3-5-7-9-11-13-15-17-19-21-42-65-56-38-26-48(27-39-56)44-60-52-34-30-50(31-35-52)58(63)67-46-54-24-23-25-55(62-54)47-68-59(64)51-32-36-53(37-33-51)61-45-49-28-40-57(41-29-49)66-43-22-20-18-16-14-12-10-8-6-4-2/h23-41,44-45H,3-22,42-43,46-47H2,1-2H3/b60-44+,61-45+
InChIKeyWNLYFJNUEKWLAR-VHPXMVKLSA-N
XLogP15.90
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.26
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391
[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
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 101349511
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
CID 100955615
[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
CID 102302528
3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
CID 102594777

Frequently Asked Questions

What is the IUPAC name of [6-[[4-[(4-dodecoxyphenyl)methylideneamino]benzoyl]oxymethyl]-2-pyridinyl]methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate?
The IUPAC name of [6-[[4-[(4-dodecoxyphenyl)methylideneamino]benzoyl]oxymethyl]-2-pyridinyl]methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate (CID 101015073) is [6-[[4-[(4-dodecoxyphenyl)methylideneamino]benzoyl]oxymethyl]-2-pyridinyl]methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for [6-[[4-[(4-dodecoxyphenyl)methylideneamino]benzoyl]oxymethyl]-2-pyridinyl]methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate?
The canonical SMILES for [6-[[4-[(4-dodecoxyphenyl)methylideneamino]benzoyl]oxymethyl]-2-pyridinyl]methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate is CCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)OCc3cccc(COC(=O)c4ccc(/N=C/c5ccc(OCCCCCCCCCCCC)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of [6-[[4-[(4-dodecoxyphenyl)methylideneamino]benzoyl]oxymethyl]-2-pyridinyl]methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate?
The InChIKey is WNLYFJNUEKWLAR-VHPXMVKLSA-N. The full InChI is InChI=1S/C59H75N3O6/c1-3-5-7-9-11-13-15-17-19-21-42-65-56-38-26-48(27-39-56)44-60-52-34-30-50(31-35-52)58(63)67-46-54-24-23-25-55(62-54)47-68-59(64)51-32-36-53(37-33-51)61-45-49-28-40-57(41-29-49)66-43-22-20-18-16-14-12-10-8-6-4-2/h23-41,44-45H,3-22,42-43,46-47H2,1-2H3/b60-44+,61-45+.
What are the key properties of [6-[[4-[(4-dodecoxyphenyl)methylideneamino]benzoyl]oxymethyl]-2-pyridinyl]methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate?
[6-[[4-[(4-dodecoxyphenyl)methylideneamino]benzoyl]oxymethyl]-2-pyridinyl]methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate has a molecular weight of 922.26 g/mol, XLogP of 15.90, 34 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-[(4-dodecoxyphenyl)methylideneamino]benzoyl]oxymethyl]-2-pyridinyl]methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 101015073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).