[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate

C49H65N3O5 — CID 136877176

IUPAC[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate
SMILESCCCCCCCCCCCCOc1ccc(/C=N/c2cccc(C(=O)Oc3ccc(/N=N/c4ccc(OCCCCCCCCCC)cc4)cc3)c2C)c(O)c1
InChIInChI=1S/C49H65N3O5/c1-4-6-8-10-12-14-15-17-19-21-36-56-45-30-25-40(48(53)37-45)38-50-47-24-22-23-46(39(47)3)49(54)57-44-33-28-42(29-34-44)52-51-41-26-31-43(32-27-41)55-35-20-18-16-13-11-9-7-5-2/h22-34,37-38,53H,4-21,35-36H2,1-3H3/b50-38+,52-51+
InChIKeyAJYPEQHUZLNHFC-FAXLCALCSA-N
MW776.08 g/mol
LogP14.91
Rot. Bonds28

About [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate

[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate (PubChem CID 136877176) has the molecular formula C49H65N3O5 and a molecular weight of 776.08 g/mol. Its IUPAC name is [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate.

Molecular Properties

Compound Name[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate
PubChem CID136877176
Molecular FormulaC49H65N3O5
Molecular Weight776.08 g/mol
Exact Mass775.49
IUPAC Name[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate
SMILESCCCCCCCCCCCCOc1ccc(/C=N/c2cccc(C(=O)Oc3ccc(/N=N/c4ccc(OCCCCCCCCCC)cc4)cc3)c2C)c(O)c1
InChIInChI=1S/C49H65N3O5/c1-4-6-8-10-12-14-15-17-19-21-36-56-45-30-25-40(48(53)37-45)38-50-47-24-22-23-46(39(47)3)49(54)57-44-33-28-42(29-34-44)52-51-41-26-31-43(32-27-41)55-35-20-18-16-13-11-9-7-5-2/h22-34,37-38,53H,4-21,35-36H2,1-3H3/b50-38+,52-51+
InChIKeyAJYPEQHUZLNHFC-FAXLCALCSA-N
XLogP14.91
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.08
LogP ≤ 514.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-fluorophenyl)diazenyl]phenyl] 3-[(4-decoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate
CID 136726185
[4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate
CID 136726189
[4-[(4-cyanophenyl)diazenyl]phenyl] 3-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]-2-methylbenzoate
CID 136683295
[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
CID 136746724
[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate
CID 136815044
[3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136832881
2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
CID 136805594
2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
CID 136872509
[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
CID 136801755
[4-(4-cyanophenyl)phenyl] 3-[(4-butoxy-2-hydroxyphenyl)methylideneamino]-2-chlorobenzoate
CID 136694867
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312

Frequently Asked Questions

What is the IUPAC name of [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate?
The IUPAC name of [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate (CID 136877176) is [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate.
What is the SMILES notation for [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate?
The canonical SMILES for [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate is CCCCCCCCCCCCOc1ccc(/C=N/c2cccc(C(=O)Oc3ccc(/N=N/c4ccc(OCCCCCCCCCC)cc4)cc3)c2C)c(O)c1.
What is the InChIKey of [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate?
The InChIKey is AJYPEQHUZLNHFC-FAXLCALCSA-N. The full InChI is InChI=1S/C49H65N3O5/c1-4-6-8-10-12-14-15-17-19-21-36-56-45-30-25-40(48(53)37-45)38-50-47-24-22-23-46(39(47)3)49(54)57-44-33-28-42(29-34-44)52-51-41-26-31-43(32-27-41)55-35-20-18-16-13-11-9-7-5-2/h22-34,37-38,53H,4-21,35-36H2,1-3H3/b50-38+,52-51+.
What are the key properties of [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate?
[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate has a molecular weight of 776.08 g/mol, XLogP of 14.91, 28 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate is sourced from PubChem (CID 136877176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).