[5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate

C62H74N2O6 — CID 101442573

IUPAC[5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc4c(OC(=O)c5ccc(/C=N/c6ccc(OCCCCCCCCCCCC)cc6)cc5)cccc4c3)cc2)cc1
InChIInChI=1S/C62H74N2O6/c1-3-5-7-9-11-13-15-17-19-21-44-67-56-38-34-54(35-39-56)63-47-49-26-30-51(31-27-49)61(65)69-58-42-43-59-53(46-58)24-23-25-60(59)70-62(66)52-32-28-50(29-33-52)48-64-55-36-40-57(41-37-55)68-45-22-20-18-16-14-12-10-8-6-4-2/h23-43,46-48H,3-22,44-45H2,1-2H3/b63-47+,64-48+
InChIKeyXUTSMYXAGLLVLQ-NEKKRZRMSA-N
MW943.28 g/mol
LogP17.38
Rot. Bonds32

About [5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate

[5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate (PubChem CID 101442573) has the molecular formula C62H74N2O6 and a molecular weight of 943.28 g/mol. Its IUPAC name is [5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Name[5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
PubChem CID101442573
Molecular FormulaC62H74N2O6
Molecular Weight943.28 g/mol
Exact Mass942.55
IUPAC Name[5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc4c(OC(=O)c5ccc(/C=N/c6ccc(OCCCCCCCCCCCC)cc6)cc5)cccc4c3)cc2)cc1
InChIInChI=1S/C62H74N2O6/c1-3-5-7-9-11-13-15-17-19-21-44-67-56-38-34-54(35-39-56)63-47-49-26-30-51(31-27-49)61(65)69-58-42-43-59-53(46-58)24-23-25-60(59)70-62(66)52-32-28-50(29-33-52)48-64-55-36-40-57(41-37-55)68-45-22-20-18-16-14-12-10-8-6-4-2/h23-43,46-48H,3-22,44-45H2,1-2H3/b63-47+,64-48+
InChIKeyXUTSMYXAGLLVLQ-NEKKRZRMSA-N
XLogP17.38
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.28
LogP ≤ 517.38
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-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
[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-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
CID 101042818
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
(3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 171158864
[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
CID 100955615
(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042811
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
[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

Frequently Asked Questions

What is the IUPAC name of [5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate?
The IUPAC name of [5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate (CID 101442573) is [5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate.
What is the SMILES notation for [5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate?
The canonical SMILES for [5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate is CCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc4c(OC(=O)c5ccc(/C=N/c6ccc(OCCCCCCCCCCCC)cc6)cc5)cccc4c3)cc2)cc1.
What is the InChIKey of [5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate?
The InChIKey is XUTSMYXAGLLVLQ-NEKKRZRMSA-N. The full InChI is InChI=1S/C62H74N2O6/c1-3-5-7-9-11-13-15-17-19-21-44-67-56-38-34-54(35-39-56)63-47-49-26-30-51(31-27-49)61(65)69-58-42-43-59-53(46-58)24-23-25-60(59)70-62(66)52-32-28-50(29-33-52)48-64-55-36-40-57(41-37-55)68-45-22-20-18-16-14-12-10-8-6-4-2/h23-43,46-48H,3-22,44-45H2,1-2H3/b63-47+,64-48+.
What are the key properties of [5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate?
[5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate has a molecular weight of 943.28 g/mol, XLogP of 17.38, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate is sourced from PubChem (CID 101442573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).