[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate

C59H67N5O6 — CID 102302521

IUPAC[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate
SMILESCCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)c3ccc(/C=N/c4cccc(C(=O)Oc5ccc(/N=N/c6ccc(OCCCCCCCCCC)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C59H67N5O6/c1-3-5-7-9-11-13-15-17-42-67-54-34-26-49(27-35-54)61-63-51-30-38-56(39-31-51)69-58(65)47-24-22-46(23-25-47)45-60-53-21-19-20-48(44-53)59(66)70-57-40-32-52(33-41-57)64-62-50-28-36-55(37-29-50)68-43-18-16-14-12-10-8-6-4-2/h19-41,44-45H,3-18,42-43H2,1-2H3/b60-45+,63-61+,64-62+
InChIKeyLPGXVRBXFGORJN-HTJATBHLSA-N
MW942.21 g/mol
LogP17.75
Rot. Bonds30

About [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate

[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate (PubChem CID 102302521) has the molecular formula C59H67N5O6 and a molecular weight of 942.21 g/mol. Its IUPAC name is [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate.

Molecular Properties

Compound Name[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate
PubChem CID102302521
Molecular FormulaC59H67N5O6
Molecular Weight942.21 g/mol
Exact Mass941.51
IUPAC Name[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate
SMILESCCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)c3ccc(/C=N/c4cccc(C(=O)Oc5ccc(/N=N/c6ccc(OCCCCCCCCCC)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C59H67N5O6/c1-3-5-7-9-11-13-15-17-42-67-54-34-26-49(27-35-54)61-63-51-30-38-56(39-31-51)69-58(65)47-24-22-46(23-25-47)45-60-53-21-19-20-48(44-53)59(66)70-57-40-32-52(33-41-57)64-62-50-28-36-55(37-29-50)68-43-18-16-14-12-10-8-6-4-2/h19-41,44-45H,3-18,42-43H2,1-2H3/b60-45+,63-61+,64-62+
InChIKeyLPGXVRBXFGORJN-HTJATBHLSA-N
XLogP17.75
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.21
LogP ≤ 517.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
CID 102302528
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
[4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate
CID 101034294
[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-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
[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
CID 100955615
bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate
CID 101121443
[4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate
CID 101016344
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
CID 101042818

Frequently Asked Questions

What is the IUPAC name of [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate?
The IUPAC name of [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate (CID 102302521) is [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate.
What is the SMILES notation for [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate?
The canonical SMILES for [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate is CCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)c3ccc(/C=N/c4cccc(C(=O)Oc5ccc(/N=N/c6ccc(OCCCCCCCCCC)cc6)cc5)c4)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate?
The InChIKey is LPGXVRBXFGORJN-HTJATBHLSA-N. The full InChI is InChI=1S/C59H67N5O6/c1-3-5-7-9-11-13-15-17-42-67-54-34-26-49(27-35-54)61-63-51-30-38-56(39-31-51)69-58(65)47-24-22-46(23-25-47)45-60-53-21-19-20-48(44-53)59(66)70-57-40-32-52(33-41-57)64-62-50-28-36-55(37-29-50)68-43-18-16-14-12-10-8-6-4-2/h19-41,44-45H,3-18,42-43H2,1-2H3/b60-45+,63-61+,64-62+.
What are the key properties of [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate?
[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate has a molecular weight of 942.21 g/mol, XLogP of 17.75, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate is sourced from PubChem (CID 102302521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).