decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate

C57H63N3O8 — CID 101387991

IUPACdecyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(/C=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/N=C/c5ccc(C(=O)OCCCCCCCCCC)cc5)cc4)c3C#N)cc2)cc1
InChIInChI=1S/C57H63N3O8/c1-3-5-7-9-11-13-15-17-38-65-54(61)45-26-22-43(23-27-45)41-59-49-34-30-47(31-35-49)56(63)67-52-20-19-21-53(51(52)40-58)68-57(64)48-32-36-50(37-33-48)60-42-44-24-28-46(29-25-44)55(62)66-39-18-16-14-12-10-8-6-4-2/h19-37,41-42H,3-18,38-39H2,1-2H3/b59-41+,60-42+
InChIKeyBQZRUOPDKINMFX-KOFZYJMNSA-N
MW918.14 g/mol
LogP14.09
Rot. Bonds28

About decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate

decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate (PubChem CID 101387991) has the molecular formula C57H63N3O8 and a molecular weight of 918.14 g/mol. Its IUPAC name is decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate.

Molecular Properties

Compound Namedecyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate
PubChem CID101387991
Molecular FormulaC57H63N3O8
Molecular Weight918.14 g/mol
Exact Mass917.46
IUPAC Namedecyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(/C=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/N=C/c5ccc(C(=O)OCCCCCCCCCC)cc5)cc4)c3C#N)cc2)cc1
InChIInChI=1S/C57H63N3O8/c1-3-5-7-9-11-13-15-17-38-65-54(61)45-26-22-43(23-27-45)41-59-49-34-30-47(31-35-49)56(63)67-52-20-19-21-53(51(52)40-58)68-57(64)48-32-36-50(37-33-48)60-42-44-24-28-46(29-25-44)55(62)66-39-18-16-14-12-10-8-6-4-2/h19-37,41-42H,3-18,38-39H2,1-2H3/b59-41+,60-42+
InChIKeyBQZRUOPDKINMFX-KOFZYJMNSA-N
XLogP14.09
TPSA153.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.14
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate with MolForge

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Related Compounds

[2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate
CID 101269649
[2-cyano-3-[4-[(4-nonoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-nonoxyphenyl)methylideneamino]benzoate
CID 101269644
dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate
CID 101387999
bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate
CID 101121443
octyl 4-(benzylideneamino)benzoate
CID 21231557
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
CID 71325634
(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042811
(2-fluorophenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042846
(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
CID 101042828
[3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate
CID 101269642
butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
CID 102267927

Frequently Asked Questions

What is the IUPAC name of decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate?
The IUPAC name of decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate (CID 101387991) is decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate.
What is the SMILES notation for decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate?
The canonical SMILES for decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate is CCCCCCCCCCOC(=O)c1ccc(/C=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/N=C/c5ccc(C(=O)OCCCCCCCCCC)cc5)cc4)c3C#N)cc2)cc1.
What is the InChIKey of decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate?
The InChIKey is BQZRUOPDKINMFX-KOFZYJMNSA-N. The full InChI is InChI=1S/C57H63N3O8/c1-3-5-7-9-11-13-15-17-38-65-54(61)45-26-22-43(23-27-45)41-59-49-34-30-47(31-35-49)56(63)67-52-20-19-21-53(51(52)40-58)68-57(64)48-32-36-50(37-33-48)60-42-44-24-28-46(29-25-44)55(62)66-39-18-16-14-12-10-8-6-4-2/h19-37,41-42H,3-18,38-39H2,1-2H3/b59-41+,60-42+.
What are the key properties of decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate?
decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate has a molecular weight of 918.14 g/mol, XLogP of 14.09, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate is sourced from PubChem (CID 101387991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).