[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate

C59H74N2O6 — CID 101153405

IUPAC[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCCCCCC)cc5)cc4)c3C)cc2)cc1
InChIInChI=1S/C59H74N2O6/c1-4-6-8-10-12-14-16-18-20-22-43-64-54-39-35-52(36-40-54)60-45-48-27-31-50(32-28-48)58(62)66-56-25-24-26-57(47(56)3)67-59(63)51-33-29-49(30-34-51)46-61-53-37-41-55(42-38-53)65-44-23-21-19-17-15-13-11-9-7-5-2/h24-42,45-46H,4-23,43-44H2,1-3H3/b60-45+,61-46+
InChIKeyMLOKLKOSMIBXQE-LOXQAZICSA-N
MW907.25 g/mol
LogP16.53
Rot. Bonds32

About [3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate

[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate (PubChem CID 101153405) has the molecular formula C59H74N2O6 and a molecular weight of 907.25 g/mol. Its IUPAC name is [3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Name[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
PubChem CID101153405
Molecular FormulaC59H74N2O6
Molecular Weight907.25 g/mol
Exact Mass906.55
IUPAC Name[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCCCCCC)cc5)cc4)c3C)cc2)cc1
InChIInChI=1S/C59H74N2O6/c1-4-6-8-10-12-14-16-18-20-22-43-64-54-39-35-52(36-40-54)60-45-48-27-31-50(32-28-48)58(62)66-56-25-24-26-57(47(56)3)67-59(63)51-33-29-49(30-34-51)46-61-53-37-41-55(42-38-53)65-44-23-21-19-17-15-13-11-9-7-5-2/h24-42,45-46H,4-23,43-44H2,1-3H3/b60-45+,61-46+
InChIKeyMLOKLKOSMIBXQE-LOXQAZICSA-N
XLogP16.53
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.25
LogP ≤ 516.53
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

(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042811
[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
[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
(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
CID 101042828
(2-fluorophenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042846
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate
CID 101269642
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
CID 101042818
[5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101442573

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate?
The IUPAC name of [3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate (CID 101153405) is [3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate.
What is the SMILES notation for [3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate?
The canonical SMILES for [3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate is CCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCCCCCC)cc5)cc4)c3C)cc2)cc1.
What is the InChIKey of [3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate?
The InChIKey is MLOKLKOSMIBXQE-LOXQAZICSA-N. The full InChI is InChI=1S/C59H74N2O6/c1-4-6-8-10-12-14-16-18-20-22-43-64-54-39-35-52(36-40-54)60-45-48-27-31-50(32-28-48)58(62)66-56-25-24-26-57(47(56)3)67-59(63)51-33-29-49(30-34-51)46-61-53-37-41-55(42-38-53)65-44-23-21-19-17-15-13-11-9-7-5-2/h24-42,45-46H,4-23,43-44H2,1-3H3/b60-45+,61-46+.
What are the key properties of [3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate?
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate has a molecular weight of 907.25 g/mol, XLogP of 16.53, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate is sourced from PubChem (CID 101153405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).