3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid

C53H66N4O6 — CID 142737188

IUPAC3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid
SMILESCCCCCc1ccc(/N=N/c2ccc(OCCCCCCOc3cc(OCCCCCCOc4ccc(/N=N/c5ccc(CCCCC)cc5)cc4)cc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C53H66N4O6/c1-3-5-11-17-42-19-23-45(24-20-42)54-56-47-27-31-49(32-28-47)60-35-13-7-9-15-37-62-51-39-44(53(58)59)40-52(41-51)63-38-16-10-8-14-36-61-50-33-29-48(30-34-50)57-55-46-25-21-43(22-26-46)18-12-6-4-2/h19-34,39-41H,3-18,35-38H2,1-2H3,(H,58,59)/b56-54+,57-55+
InChIKeySFMLQSFNSQGUPG-RMDWEAKOSA-N
MW855.13 g/mol
LogP15.72
Rot. Bonds31

About 3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid

3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid (PubChem CID 142737188) has the molecular formula C53H66N4O6 and a molecular weight of 855.13 g/mol. Its IUPAC name is 3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid.

Molecular Properties

Compound Name3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid
PubChem CID142737188
Molecular FormulaC53H66N4O6
Molecular Weight855.13 g/mol
Exact Mass854.50
IUPAC Name3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid
SMILESCCCCCc1ccc(/N=N/c2ccc(OCCCCCCOc3cc(OCCCCCCOc4ccc(/N=N/c5ccc(CCCCC)cc5)cc4)cc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C53H66N4O6/c1-3-5-11-17-42-19-23-45(24-20-42)54-56-47-27-31-49(32-28-47)60-35-13-7-9-15-37-62-51-39-44(53(58)59)40-52(41-51)63-38-16-10-8-14-36-61-50-33-29-48(30-34-50)57-55-46-25-21-43(22-26-46)18-12-6-4-2/h19-34,39-41H,3-18,35-38H2,1-2H3,(H,58,59)/b56-54+,57-55+
InChIKeySFMLQSFNSQGUPG-RMDWEAKOSA-N
XLogP15.72
TPSA123.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.13
LogP ≤ 515.72
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'}

Analyze 3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid
CID 86173212
sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate
CID 102039493
3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid
CID 18951538
(4-heptylphenyl)-(4-propoxyphenyl)diazene
CID 86194744
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
[4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene
CID 10811152
2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride
CID 22501487
(4-dodecoxyphenyl)-[4-(6-pyridin-4-ylhexoxy)phenyl]diazene
CID 86093178

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid?
The IUPAC name of 3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid (CID 142737188) is 3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid.
What is the SMILES notation for 3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid?
The canonical SMILES for 3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid is CCCCCc1ccc(/N=N/c2ccc(OCCCCCCOc3cc(OCCCCCCOc4ccc(/N=N/c5ccc(CCCCC)cc5)cc4)cc(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid?
The InChIKey is SFMLQSFNSQGUPG-RMDWEAKOSA-N. The full InChI is InChI=1S/C53H66N4O6/c1-3-5-11-17-42-19-23-45(24-20-42)54-56-47-27-31-49(32-28-47)60-35-13-7-9-15-37-62-51-39-44(53(58)59)40-52(41-51)63-38-16-10-8-14-36-61-50-33-29-48(30-34-50)57-55-46-25-21-43(22-26-46)18-12-6-4-2/h19-34,39-41H,3-18,35-38H2,1-2H3,(H,58,59)/b56-54+,57-55+.
What are the key properties of 3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid?
3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid has a molecular weight of 855.13 g/mol, XLogP of 15.72, 31 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid is sourced from PubChem (CID 142737188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).