1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol

C47H64N4O5 — CID 101214976

IUPAC1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol
SMILESCCCCCCCCCCOc1ccc(/N=N/c2ccc(OCC(O)COc3ccc(/N=N/c4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H64N4O5/c1-3-5-7-9-11-13-15-17-35-53-44-27-19-39(20-28-44)48-50-41-23-31-46(32-24-41)55-37-43(52)38-56-47-33-25-42(26-34-47)51-49-40-21-29-45(30-22-40)54-36-18-16-14-12-10-8-6-4-2/h19-34,43,52H,3-18,35-38H2,1-2H3/b50-48+,51-49+
InChIKeyJVMRNEUKVOVRIV-BSLTZQBWSA-N
MW765.05 g/mol
LogP14.38
Rot. Bonds30

About 1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol

1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol (PubChem CID 101214976) has the molecular formula C47H64N4O5 and a molecular weight of 765.05 g/mol. Its IUPAC name is 1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol
PubChem CID101214976
Molecular FormulaC47H64N4O5
Molecular Weight765.05 g/mol
Exact Mass764.49
IUPAC Name1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol
SMILESCCCCCCCCCCOc1ccc(/N=N/c2ccc(OCC(O)COc3ccc(/N=N/c4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H64N4O5/c1-3-5-7-9-11-13-15-17-35-53-44-27-19-39(20-28-44)48-50-41-23-31-46(32-24-41)55-37-43(52)38-56-47-33-25-42(26-34-47)51-49-40-21-29-45(30-22-40)54-36-18-16-14-12-10-8-6-4-2/h19-34,43,52H,3-18,35-38H2,1-2H3/b50-48+,51-49+
InChIKeyJVMRNEUKVOVRIV-BSLTZQBWSA-N
XLogP14.38
TPSA106.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.05
LogP ≤ 514.38
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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Related Compounds

bis(4-heptoxyphenyl)diazene
CID 13087198
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
(4-chlorophenyl)-(4-hexadecoxyphenyl)diazene
CID 102454986
CID 136836012
CID 136836012
4-[3-(4-decoxyphenoxy)-2-hydroxypropoxy]butan-1-ol
CID 10960272
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
(4-heptoxyphenyl)-pyridin-4-yldiazene
CID 132541807
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate
CID 101192643
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192645

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol?
The IUPAC name of 1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol (CID 101214976) is 1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol is CCCCCCCCCCOc1ccc(/N=N/c2ccc(OCC(O)COc3ccc(/N=N/c4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol?
The InChIKey is JVMRNEUKVOVRIV-BSLTZQBWSA-N. The full InChI is InChI=1S/C47H64N4O5/c1-3-5-7-9-11-13-15-17-35-53-44-27-19-39(20-28-44)48-50-41-23-31-46(32-24-41)55-37-43(52)38-56-47-33-25-42(26-34-47)51-49-40-21-29-45(30-22-40)54-36-18-16-14-12-10-8-6-4-2/h19-34,43,52H,3-18,35-38H2,1-2H3/b50-48+,51-49+.
What are the key properties of 1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol?
1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol has a molecular weight of 765.05 g/mol, XLogP of 14.38, 30 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 101214976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).