[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate

C25H25N3O5 — CID 101394284

IUPAC[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C25H25N3O5/c1-2-3-4-5-18-32-23-14-6-19(7-15-23)25(29)33-24-16-10-21(11-17-24)27-26-20-8-12-22(13-9-20)28(30)31/h6-17H,2-5,18H2,1H3/b27-26+
InChIKeySMAQSDYAVIKRQL-CYYJNZCTSA-N
MW447.49 g/mol
LogP7.19
Rot. Bonds11

About [4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate

[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate (PubChem CID 101394284) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is [4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
PubChem CID101394284
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C25H25N3O5/c1-2-3-4-5-18-32-23-14-6-19(7-15-23)25(29)33-24-16-10-21(11-17-24)27-26-20-8-12-22(13-9-20)28(30)31/h6-17H,2-5,18H2,1H3/b27-26+
InChIKeySMAQSDYAVIKRQL-CYYJNZCTSA-N
XLogP7.19
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate
CID 102582532
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
dihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate
CID 102383801
[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate
CID 100997085
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate
CID 101192643
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192645
[4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate
CID 102385180
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of [4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate?
The IUPAC name of [4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate (CID 101394284) is [4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate.
What is the SMILES notation for [4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate?
The canonical SMILES for [4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of [4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate?
The InChIKey is SMAQSDYAVIKRQL-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-2-3-4-5-18-32-23-14-6-19(7-15-23)25(29)33-24-16-10-21(11-17-24)27-26-20-8-12-22(13-9-20)28(30)31/h6-17H,2-5,18H2,1H3/b27-26+.
What are the key properties of [4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate?
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate has a molecular weight of 447.49 g/mol, XLogP of 7.19, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate is sourced from PubChem (CID 101394284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).