[4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene

C21H27BrN2O — CID 10811152

IUPAC[4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene
SMILESCCCCCCc1ccc(/N=N/c2ccc(OCCCBr)cc2)cc1
InChIInChI=1S/C21H27BrN2O/c1-2-3-4-5-7-18-8-10-19(11-9-18)23-24-20-12-14-21(15-13-20)25-17-6-16-22/h8-15H,2-7,16-17H2,1H3/b24-23+
InChIKeyVVVMWNSWTWXGNJ-WCWDXBQESA-N
MW403.36 g/mol
LogP7.39
Rot. Bonds11

About [4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene

[4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene (PubChem CID 10811152) has the molecular formula C21H27BrN2O and a molecular weight of 403.36 g/mol. Its IUPAC name is [4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene.

Molecular Properties

Compound Name[4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene
PubChem CID10811152
Molecular FormulaC21H27BrN2O
Molecular Weight403.36 g/mol
Exact Mass402.13
IUPAC Name[4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene
SMILESCCCCCCc1ccc(/N=N/c2ccc(OCCCBr)cc2)cc1
InChIInChI=1S/C21H27BrN2O/c1-2-3-4-5-7-18-8-10-19(11-9-18)23-24-20-12-14-21(15-13-20)25-17-6-16-22/h8-15H,2-7,16-17H2,1H3/b24-23+
InChIKeyVVVMWNSWTWXGNJ-WCWDXBQESA-N
XLogP7.39
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.36
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-bromopropoxy)phenyl]-(4-butylphenyl)diazene
CID 10643169
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
(4-heptylphenyl)-(4-propoxyphenyl)diazene
CID 86194744
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
(4-dodecoxyphenyl)-[4-(6-pyridin-4-ylhexoxy)phenyl]diazene
CID 86093178
[4-(bromomethyl)phenyl]-(4-butoxyphenyl)diazene
CID 101188432
4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid
CID 86173212
bis(4-heptoxyphenyl)diazene
CID 13087198
1-hexoxy-4-pentylbenzene
CID 54277450
bis(4-decylphenyl)diazene
CID 71359462
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene?
The IUPAC name of [4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene (CID 10811152) is [4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene.
What is the SMILES notation for [4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene?
The canonical SMILES for [4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene is CCCCCCc1ccc(/N=N/c2ccc(OCCCBr)cc2)cc1.
What is the InChIKey of [4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene?
The InChIKey is VVVMWNSWTWXGNJ-WCWDXBQESA-N. The full InChI is InChI=1S/C21H27BrN2O/c1-2-3-4-5-7-18-8-10-19(11-9-18)23-24-20-12-14-21(15-13-20)25-17-6-16-22/h8-15H,2-7,16-17H2,1H3/b24-23+.
What are the key properties of [4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene?
[4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene has a molecular weight of 403.36 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene is sourced from PubChem (CID 10811152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).