[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]naphthalen-2-yl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate

C52H56N4O6 — CID 132609964

IUPAC[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]naphthalen-2-yl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate
SMILESCCCCc1ccc(/N=N/c2ccc(OCCCCC(=O)Oc3cc(OC(=O)CCCCOc4ccc(/N=N/c5ccc(CCCC)cc5)cc4)c4ccccc4c3)cc2)cc1
InChIInChI=1S/C52H56N4O6/c1-3-5-13-39-19-23-42(24-20-39)53-55-44-27-31-46(32-28-44)59-35-11-9-17-51(57)61-48-37-41-15-7-8-16-49(41)50(38-48)62-52(58)18-10-12-36-60-47-33-29-45(30-34-47)56-54-43-25-21-40(22-26-43)14-6-4-2/h7-8,15-16,19-34,37-38H,3-6,9-14,17-18,35-36H2,1-2H3/b55-53+,56-54+
InChIKeySEUFNSMWNGTJGN-DSZBTAPASA-N
MW833.04 g/mol
LogP14.67
Rot. Bonds24

About [4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]naphthalen-2-yl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate

[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]naphthalen-2-yl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate (PubChem CID 132609964) has the molecular formula C52H56N4O6 and a molecular weight of 833.04 g/mol. Its IUPAC name is [4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]naphthalen-2-yl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate.

Molecular Properties

Compound Name[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]naphthalen-2-yl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate
PubChem CID132609964
Molecular FormulaC52H56N4O6
Molecular Weight833.04 g/mol
Exact Mass832.42
IUPAC Name[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]naphthalen-2-yl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate
SMILESCCCCc1ccc(/N=N/c2ccc(OCCCCC(=O)Oc3cc(OC(=O)CCCCOc4ccc(/N=N/c5ccc(CCCC)cc5)cc4)c4ccccc4c3)cc2)cc1
InChIInChI=1S/C52H56N4O6/c1-3-5-13-39-19-23-42(24-20-39)53-55-44-27-31-46(32-28-44)59-35-11-9-17-51(57)61-48-37-41-15-7-8-16-49(41)50(38-48)62-52(58)18-10-12-36-60-47-33-29-45(30-34-47)56-54-43-25-21-40(22-26-43)14-6-4-2/h7-8,15-16,19-34,37-38H,3-6,9-14,17-18,35-36H2,1-2H3/b55-53+,56-54+
InChIKeySEUFNSMWNGTJGN-DSZBTAPASA-N
XLogP14.67
TPSA120.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.04
LogP ≤ 514.67
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

[4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate
CID 132609961
bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
CID 132525733
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
(4-butylphenyl)-[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl]diazene
CID 58556728
[7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate
CID 101221648
[4-(3-bromopropoxy)phenyl]-(4-butylphenyl)diazene
CID 10643169
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate
CID 102039493
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate
CID 71414309
[4-[(4-ethoxyphenyl)diazenyl]phenyl] nonanoate
CID 71364904

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]naphthalen-2-yl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate?
The IUPAC name of [4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]naphthalen-2-yl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate (CID 132609964) is [4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]naphthalen-2-yl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate.
What is the SMILES notation for [4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]naphthalen-2-yl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate?
The canonical SMILES for [4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]naphthalen-2-yl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate is CCCCc1ccc(/N=N/c2ccc(OCCCCC(=O)Oc3cc(OC(=O)CCCCOc4ccc(/N=N/c5ccc(CCCC)cc5)cc4)c4ccccc4c3)cc2)cc1.
What is the InChIKey of [4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]naphthalen-2-yl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate?
The InChIKey is SEUFNSMWNGTJGN-DSZBTAPASA-N. The full InChI is InChI=1S/C52H56N4O6/c1-3-5-13-39-19-23-42(24-20-39)53-55-44-27-31-46(32-28-44)59-35-11-9-17-51(57)61-48-37-41-15-7-8-16-49(41)50(38-48)62-52(58)18-10-12-36-60-47-33-29-45(30-34-47)56-54-43-25-21-40(22-26-43)14-6-4-2/h7-8,15-16,19-34,37-38H,3-6,9-14,17-18,35-36H2,1-2H3/b55-53+,56-54+.
What are the key properties of [4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]naphthalen-2-yl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate?
[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]naphthalen-2-yl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate has a molecular weight of 833.04 g/mol, XLogP of 14.67, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]naphthalen-2-yl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate is sourced from PubChem (CID 132609964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).