(3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate

C25H25BrN2O3 — CID 122213967

IUPAC(3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate
SMILESCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C25H25BrN2O3/c1-2-3-4-5-17-30-23-15-13-22(14-16-23)28-27-21-11-9-19(10-12-21)25(29)31-24-8-6-7-20(26)18-24/h6-16,18H,2-5,17H2,1H3/b28-27+
InChIKeyGQNILBSYHNVTMS-BYYHNAKLSA-N
MW481.39 g/mol
LogP8.04
Rot. Bonds10

About (3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate

(3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate (PubChem CID 122213967) has the molecular formula C25H25BrN2O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is (3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name(3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate
PubChem CID122213967
Molecular FormulaC25H25BrN2O3
Molecular Weight481.39 g/mol
Exact Mass480.10
IUPAC Name(3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate
SMILESCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C25H25BrN2O3/c1-2-3-4-5-17-30-23-15-13-22(14-16-23)28-27-21-11-9-19(10-12-21)25(29)31-24-8-6-7-20(26)18-24/h6-16,18H,2-5,17H2,1H3/b28-27+
InChIKeyGQNILBSYHNVTMS-BYYHNAKLSA-N
XLogP8.04
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate?
The IUPAC name of (3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate (CID 122213967) is (3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate.
What is the SMILES notation for (3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate?
The canonical SMILES for (3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate is CCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3cccc(Br)c3)cc2)cc1.
What is the InChIKey of (3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate?
The InChIKey is GQNILBSYHNVTMS-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H25BrN2O3/c1-2-3-4-5-17-30-23-15-13-22(14-16-23)28-27-21-11-9-19(10-12-21)25(29)31-24-8-6-7-20(26)18-24/h6-16,18H,2-5,17H2,1H3/b28-27+.
What are the key properties of (3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate?
(3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate has a molecular weight of 481.39 g/mol, XLogP of 8.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 122213967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).