(4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene

C25H34N2O4 — CID 101120379

IUPAC(4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene
SMILESCCCCOc1ccc(/N=N/c2ccc(OCCCCOCC3(C)COC3)cc2)cc1
InChIInChI=1S/C25H34N2O4/c1-3-4-16-30-23-11-7-21(8-12-23)26-27-22-9-13-24(14-10-22)31-17-6-5-15-28-18-25(2)19-29-20-25/h7-14H,3-6,15-20H2,1-2H3/b27-26+
InChIKeyLLBOHQBXEYCTSU-CYYJNZCTSA-N
MW426.56 g/mol
LogP6.49
Rot. Bonds14

About (4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene

(4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene (PubChem CID 101120379) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene
PubChem CID101120379
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name(4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene
SMILESCCCCOc1ccc(/N=N/c2ccc(OCCCCOCC3(C)COC3)cc2)cc1
InChIInChI=1S/C25H34N2O4/c1-3-4-16-30-23-11-7-21(8-12-23)26-27-22-9-13-24(14-10-22)31-17-6-5-15-28-18-25(2)19-29-20-25/h7-14H,3-6,15-20H2,1-2H3/b27-26+
InChIKeyLLBOHQBXEYCTSU-CYYJNZCTSA-N
XLogP6.49
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[4-[(4-hexoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate
CID 101089380
[4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate
CID 101089381
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
bis(4-heptoxyphenyl)diazene
CID 13087198
N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]acetamide
CID 86202865
2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole
CID 70992285
N-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline
CID 163472933
[2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate
CID 58690064
CID 88988357
CID 88988357
[9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate
CID 58586889
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
phenyl-(4-undecoxyphenyl)diazene
CID 162717560

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene?
The IUPAC name of (4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene (CID 101120379) is (4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene.
What is the SMILES notation for (4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene?
The canonical SMILES for (4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene is CCCCOc1ccc(/N=N/c2ccc(OCCCCOCC3(C)COC3)cc2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene?
The InChIKey is LLBOHQBXEYCTSU-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-3-4-16-30-23-11-7-21(8-12-23)26-27-22-9-13-24(14-10-22)31-17-6-5-15-28-18-25(2)19-29-20-25/h7-14H,3-6,15-20H2,1-2H3/b27-26+.
What are the key properties of (4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene?
(4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene has a molecular weight of 426.56 g/mol, XLogP of 6.49, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene is sourced from PubChem (CID 101120379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).