[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene

C26H38N2O2 — CID 54018984

IUPAC[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene
SMILES[H]/N=N/c1ccc(OCCCCOc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cc1
InChIInChI=1S/C26H38N2O2/c1-7-25(3,4)20-11-16-24(23(19-20)26(5,6)8-2)30-18-10-9-17-29-22-14-12-21(28-27)13-15-22/h11-16,19,27H,7-10,17-18H2,1-6H3/b28-27+
InChIKeyKXPDITTVBBDTRH-BYYHNAKLSA-N
MW410.60 g/mol
LogP7.96
Rot. Bonds12

About [4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene

[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene (PubChem CID 54018984) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is [4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene.

Molecular Properties

Compound Name[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene
PubChem CID54018984
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene
SMILES[H]/N=N/c1ccc(OCCCCOc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cc1
InChIInChI=1S/C26H38N2O2/c1-7-25(3,4)20-11-16-24(23(19-20)26(5,6)8-2)30-18-10-9-17-29-22-14-12-21(28-27)13-15-22/h11-16,19,27H,7-10,17-18H2,1-6H3/b28-27+
InChIKeyKXPDITTVBBDTRH-BYYHNAKLSA-N
XLogP7.96
TPSA54.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene?
The IUPAC name of [4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene (CID 54018984) is [4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene.
What is the SMILES notation for [4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene?
The canonical SMILES for [4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene is [H]/N=N/c1ccc(OCCCCOc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cc1.
What is the InChIKey of [4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene?
The InChIKey is KXPDITTVBBDTRH-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-7-25(3,4)20-11-16-24(23(19-20)26(5,6)8-2)30-18-10-9-17-29-22-14-12-21(28-27)13-15-22/h11-16,19,27H,7-10,17-18H2,1-6H3/b28-27+.
What are the key properties of [4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene?
[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene has a molecular weight of 410.60 g/mol, XLogP of 7.96, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butoxy]phenyl]diazene is sourced from PubChem (CID 54018984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).