[3,5-bis[6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexoxy]phenyl]methanol

C47H56N4O7 — CID 101415103

IUPAC[3,5-bis[6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexoxy]phenyl]methanol
SMILESCCOc1ccc(/N=N/c2ccc(OCCCCCCOc3cc(CO)cc(OCCCCCCOc4ccc(/N=N/c5ccc(OCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C47H56N4O7/c1-3-53-42-21-13-38(14-22-42)48-50-40-17-25-44(26-18-40)55-29-9-5-7-11-31-57-46-33-37(36-52)34-47(35-46)58-32-12-8-6-10-30-56-45-27-19-41(20-28-45)51-49-39-15-23-43(24-16-39)54-4-2/h13-28,33-35,52H,3-12,29-32,36H2,1-2H3/b50-48+,51-49+
InChIKeyFGGOMUAWNLDGKC-BSLTZQBWSA-N
MW788.99 g/mol
LogP12.84
Rot. Bonds27

About [3,5-bis[6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexoxy]phenyl]methanol

[3,5-bis[6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexoxy]phenyl]methanol (PubChem CID 101415103) has the molecular formula C47H56N4O7 and a molecular weight of 788.99 g/mol. Its IUPAC name is [3,5-bis[6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexoxy]phenyl]methanol.

Molecular Properties

Compound Name[3,5-bis[6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexoxy]phenyl]methanol
PubChem CID101415103
Molecular FormulaC47H56N4O7
Molecular Weight788.99 g/mol
Exact Mass788.41
IUPAC Name[3,5-bis[6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexoxy]phenyl]methanol
SMILESCCOc1ccc(/N=N/c2ccc(OCCCCCCOc3cc(CO)cc(OCCCCCCOc4ccc(/N=N/c5ccc(OCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C47H56N4O7/c1-3-53-42-21-13-38(14-22-42)48-50-40-17-25-44(26-18-40)55-29-9-5-7-11-31-57-46-33-37(36-52)34-47(35-46)58-32-12-8-6-10-30-56-45-27-19-41(20-28-45)51-49-39-15-23-43(24-16-39)54-4-2/h13-28,33-35,52H,3-12,29-32,36H2,1-2H3/b50-48+,51-49+
InChIKeyFGGOMUAWNLDGKC-BSLTZQBWSA-N
XLogP12.84
TPSA125.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.99
LogP ≤ 512.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
(4-ethylphenyl)-[4-[6-[4-[(4-ethylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048956
(3,5-dipentoxyphenyl)methanol
CID 121005447
10-[4-[[4-(10-hydroxydecoxy)phenyl]diazenyl]phenoxy]decan-1-ol
CID 100941913
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexan-1-ol
CID 44604101
bis(4-heptoxyphenyl)diazene
CID 13087198
[3-ethoxy-5-[2-(methylamino)ethoxy]phenyl]methanol
CID 71228112
[4-[6-[3,5-bis[6-[4-[(4-bromophenyl)diazenyl]phenoxy]hexoxy]phenoxy]hexoxy]phenyl]-(4-bromophenyl)diazene
CID 102136768
6-[4-[(2-ethoxyphenyl)diazenyl]phenoxy]hexan-1-ol
CID 139076124
[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
9-(4-ethoxyphenoxy)nonan-1-ol
CID 138493488
5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 101466134

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexoxy]phenyl]methanol?
The IUPAC name of [3,5-bis[6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexoxy]phenyl]methanol (CID 101415103) is [3,5-bis[6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexoxy]phenyl]methanol.
What is the SMILES notation for [3,5-bis[6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexoxy]phenyl]methanol?
The canonical SMILES for [3,5-bis[6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexoxy]phenyl]methanol is CCOc1ccc(/N=N/c2ccc(OCCCCCCOc3cc(CO)cc(OCCCCCCOc4ccc(/N=N/c5ccc(OCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [3,5-bis[6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexoxy]phenyl]methanol?
The InChIKey is FGGOMUAWNLDGKC-BSLTZQBWSA-N. The full InChI is InChI=1S/C47H56N4O7/c1-3-53-42-21-13-38(14-22-42)48-50-40-17-25-44(26-18-40)55-29-9-5-7-11-31-57-46-33-37(36-52)34-47(35-46)58-32-12-8-6-10-30-56-45-27-19-41(20-28-45)51-49-39-15-23-43(24-16-39)54-4-2/h13-28,33-35,52H,3-12,29-32,36H2,1-2H3/b50-48+,51-49+.
What are the key properties of [3,5-bis[6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexoxy]phenyl]methanol?
[3,5-bis[6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexoxy]phenyl]methanol has a molecular weight of 788.99 g/mol, XLogP of 12.84, 27 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexoxy]phenyl]methanol is sourced from PubChem (CID 101415103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).