(4-butoxyphenyl)-(4-ethynylphenyl)diazene

C18H18N2O — CID 101121251

IUPAC(4-butoxyphenyl)-(4-ethynylphenyl)diazene
SMILESC#Cc1ccc(/N=N/c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C18H18N2O/c1-3-5-14-21-18-12-10-17(11-13-18)20-19-16-8-6-15(4-2)7-9-16/h2,6-13H,3,5,14H2,1H3/b20-19+
InChIKeyVEVRJXZGWJCREA-FMQUCBEESA-N
MW278.36 g/mol
LogP5.26
Rot. Bonds6

About (4-butoxyphenyl)-(4-ethynylphenyl)diazene

(4-butoxyphenyl)-(4-ethynylphenyl)diazene (PubChem CID 101121251) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is (4-butoxyphenyl)-(4-ethynylphenyl)diazene.

Molecular Properties

Compound Name(4-butoxyphenyl)-(4-ethynylphenyl)diazene
PubChem CID101121251
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name(4-butoxyphenyl)-(4-ethynylphenyl)diazene
SMILESC#Cc1ccc(/N=N/c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C18H18N2O/c1-3-5-14-21-18-12-10-17(11-13-18)20-19-16-8-6-15(4-2)7-9-16/h2,6-13H,3,5,14H2,1H3/b20-19+
InChIKeyVEVRJXZGWJCREA-FMQUCBEESA-N
XLogP5.26
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.36
LogP ≤ 55.26
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
bis(4-heptoxyphenyl)diazene
CID 13087198
4-[(4-butoxyphenyl)diazenyl]aniline
CID 3684446
1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene
CID 23626178
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
[4-(bromomethyl)phenyl]-(4-butoxyphenyl)diazene
CID 101188432
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline
CID 101460836
(4-butoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)diazene
CID 134880151
4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
(4-chlorophenyl)-(4-hexadecoxyphenyl)diazene
CID 102454986

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-(4-ethynylphenyl)diazene?
The IUPAC name of (4-butoxyphenyl)-(4-ethynylphenyl)diazene (CID 101121251) is (4-butoxyphenyl)-(4-ethynylphenyl)diazene.
What is the SMILES notation for (4-butoxyphenyl)-(4-ethynylphenyl)diazene?
The canonical SMILES for (4-butoxyphenyl)-(4-ethynylphenyl)diazene is C#Cc1ccc(/N=N/c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of (4-butoxyphenyl)-(4-ethynylphenyl)diazene?
The InChIKey is VEVRJXZGWJCREA-FMQUCBEESA-N. The full InChI is InChI=1S/C18H18N2O/c1-3-5-14-21-18-12-10-17(11-13-18)20-19-16-8-6-15(4-2)7-9-16/h2,6-13H,3,5,14H2,1H3/b20-19+.
What are the key properties of (4-butoxyphenyl)-(4-ethynylphenyl)diazene?
(4-butoxyphenyl)-(4-ethynylphenyl)diazene has a molecular weight of 278.36 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-(4-ethynylphenyl)diazene is sourced from PubChem (CID 101121251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).