[4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate

C54H58N4O6 — CID 132609961

IUPAC[4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate
SMILESCCCCc1ccc(/N=N/c2ccc(OCCCCC(=O)Oc3ccc(-c4ccc(OC(=O)CCCCOc5ccc(/N=N/c6ccc(CCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H58N4O6/c1-3-5-11-41-15-23-45(24-16-41)55-57-47-27-35-49(36-28-47)61-39-9-7-13-53(59)63-51-31-19-43(20-32-51)44-21-33-52(34-22-44)64-54(60)14-8-10-40-62-50-37-29-48(30-38-50)58-56-46-25-17-42(18-26-46)12-6-4-2/h15-38H,3-14,39-40H2,1-2H3/b57-55+,58-56+
InChIKeyQNPQLDORZNMKKY-NCCSDIRBSA-N
MW859.08 g/mol
LogP15.18
Rot. Bonds25

About [4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate

[4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate (PubChem CID 132609961) has the molecular formula C54H58N4O6 and a molecular weight of 859.08 g/mol. Its IUPAC name is [4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate.

Molecular Properties

Compound Name[4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate
PubChem CID132609961
Molecular FormulaC54H58N4O6
Molecular Weight859.08 g/mol
Exact Mass858.44
IUPAC Name[4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate
SMILESCCCCc1ccc(/N=N/c2ccc(OCCCCC(=O)Oc3ccc(-c4ccc(OC(=O)CCCCOc5ccc(/N=N/c6ccc(CCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H58N4O6/c1-3-5-11-41-15-23-45(24-16-41)55-57-47-27-35-49(36-28-47)61-39-9-7-13-53(59)63-51-31-19-43(20-32-51)44-21-33-52(34-22-44)64-54(60)14-8-10-40-62-50-37-29-48(30-38-50)58-56-46-25-17-42(18-26-46)12-6-4-2/h15-38H,3-14,39-40H2,1-2H3/b57-55+,58-56+
InChIKeyQNPQLDORZNMKKY-NCCSDIRBSA-N
XLogP15.18
TPSA120.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.08
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
CID 132525733
[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]naphthalen-2-yl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate
CID 132609964
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
[4-[(4-ethoxyphenyl)diazenyl]phenyl] nonanoate
CID 71364904
[4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate
CID 71443458
[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate
CID 71414309
sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate
CID 102039493
[4-(3-bromopropoxy)phenyl]-(4-butylphenyl)diazene
CID 10643169
(4-hexadecylphenyl) dodecanoate
CID 70230954
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948

Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate?
The IUPAC name of [4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate (CID 132609961) is [4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate.
What is the SMILES notation for [4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate?
The canonical SMILES for [4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate is CCCCc1ccc(/N=N/c2ccc(OCCCCC(=O)Oc3ccc(-c4ccc(OC(=O)CCCCOc5ccc(/N=N/c6ccc(CCCC)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate?
The InChIKey is QNPQLDORZNMKKY-NCCSDIRBSA-N. The full InChI is InChI=1S/C54H58N4O6/c1-3-5-11-41-15-23-45(24-16-41)55-57-47-27-35-49(36-28-47)61-39-9-7-13-53(59)63-51-31-19-43(20-32-51)44-21-33-52(34-22-44)64-54(60)14-8-10-40-62-50-37-29-48(30-38-50)58-56-46-25-17-42(18-26-46)12-6-4-2/h15-38H,3-14,39-40H2,1-2H3/b57-55+,58-56+.
What are the key properties of [4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate?
[4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate has a molecular weight of 859.08 g/mol, XLogP of 15.18, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate is sourced from PubChem (CID 132609961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).