[2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene

C37H44N2O7 — CID 20729262

IUPAC[2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene
SMILES[H]/N=N/c1cc(OCCOc2ccccc2OCCCC)c(-c2ccc(OC)cc2)cc1OCCOc1ccccc1OCCCC
InChIInChI=1S/C37H44N2O7/c1-4-6-20-41-32-12-8-10-14-34(32)43-22-24-45-36-27-31(39-38)37(26-30(36)28-16-18-29(40-3)19-17-28)46-25-23-44-35-15-11-9-13-33(35)42-21-7-5-2/h8-19,26-27,38H,4-7,20-25H2,1-3H3/b39-38+
InChIKeyRTLASCMABUSVGY-YMZYAJTMSA-N
MW628.77 g/mol
LogP9.30
Rot. Bonds21

About [2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene

[2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene (PubChem CID 20729262) has the molecular formula C37H44N2O7 and a molecular weight of 628.77 g/mol. Its IUPAC name is [2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene.

Molecular Properties

Compound Name[2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene
PubChem CID20729262
Molecular FormulaC37H44N2O7
Molecular Weight628.77 g/mol
Exact Mass628.31
IUPAC Name[2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene
SMILES[H]/N=N/c1cc(OCCOc2ccccc2OCCCC)c(-c2ccc(OC)cc2)cc1OCCOc1ccccc1OCCCC
InChIInChI=1S/C37H44N2O7/c1-4-6-20-41-32-12-8-10-14-34(32)43-22-24-45-36-27-31(39-38)37(26-30(36)28-16-18-29(40-3)19-17-28)46-25-23-44-35-15-11-9-13-33(35)42-21-7-5-2/h8-19,26-27,38H,4-7,20-25H2,1-3H3/b39-38+
InChIKeyRTLASCMABUSVGY-YMZYAJTMSA-N
XLogP9.30
TPSA100.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene?
The IUPAC name of [2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene (CID 20729262) is [2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene.
What is the SMILES notation for [2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene?
The canonical SMILES for [2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene is [H]/N=N/c1cc(OCCOc2ccccc2OCCCC)c(-c2ccc(OC)cc2)cc1OCCOc1ccccc1OCCCC.
What is the InChIKey of [2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene?
The InChIKey is RTLASCMABUSVGY-YMZYAJTMSA-N. The full InChI is InChI=1S/C37H44N2O7/c1-4-6-20-41-32-12-8-10-14-34(32)43-22-24-45-36-27-31(39-38)37(26-30(36)28-16-18-29(40-3)19-17-28)46-25-23-44-35-15-11-9-13-33(35)42-21-7-5-2/h8-19,26-27,38H,4-7,20-25H2,1-3H3/b39-38+.
What are the key properties of [2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene?
[2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene has a molecular weight of 628.77 g/mol, XLogP of 9.30, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis[2-(2-butoxyphenoxy)ethoxy]-4-(4-methoxyphenyl)phenyl]diazene is sourced from PubChem (CID 20729262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).