6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate

C43H52N6O6 — CID 168837449

IUPAC6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate
SMILESCCC(=O)OCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(OCCCCCCOC(=O)CC)cc4)cc3C)cc2)cc1
InChIInChI=1S/C43H52N6O6/c1-4-42(50)54-30-12-8-6-10-28-52-39-23-18-36(19-24-39)45-44-34-14-16-35(17-15-34)47-49-41-27-22-38(32-33(41)3)48-46-37-20-25-40(26-21-37)53-29-11-7-9-13-31-55-43(51)5-2/h14-27,32H,4-13,28-31H2,1-3H3/b45-44+,48-46+,49-47+
InChIKeyDWIQISNPCMZGRI-HVZMNSLVSA-N
MW748.93 g/mol
LogP13.03
Rot. Bonds24

About 6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate

6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate (PubChem CID 168837449) has the molecular formula C43H52N6O6 and a molecular weight of 748.93 g/mol. Its IUPAC name is 6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate.

Molecular Properties

Compound Name6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate
PubChem CID168837449
Molecular FormulaC43H52N6O6
Molecular Weight748.93 g/mol
Exact Mass748.39
IUPAC Name6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate
SMILESCCC(=O)OCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(OCCCCCCOC(=O)CC)cc4)cc3C)cc2)cc1
InChIInChI=1S/C43H52N6O6/c1-4-42(50)54-30-12-8-6-10-28-52-39-23-18-36(19-24-39)45-44-34-14-16-35(17-15-34)47-49-41-27-22-38(32-33(41)3)48-46-37-20-25-40(26-21-37)53-29-11-7-9-13-31-55-43(51)5-2/h14-27,32H,4-13,28-31H2,1-3H3/b45-44+,48-46+,49-47+
InChIKeyDWIQISNPCMZGRI-HVZMNSLVSA-N
XLogP13.03
TPSA145.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate 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

5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
CID 167376064
5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
CID 166512675
12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate
CID 156628727
9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate
CID 156628746
8-[4-[[4-[[4-[bis(2-methoxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]octyl propanoate
CID 166512691
[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
CID 102055157
(4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene
CID 102186510
9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate
CID 156628724
12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol
CID 141194403
2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate
CID 164806359
[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate
CID 101055780
7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate
CID 174198662

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate?
The IUPAC name of 6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate (CID 168837449) is 6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate.
What is the SMILES notation for 6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate?
The canonical SMILES for 6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate is CCC(=O)OCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(OCCCCCCOC(=O)CC)cc4)cc3C)cc2)cc1.
What is the InChIKey of 6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate?
The InChIKey is DWIQISNPCMZGRI-HVZMNSLVSA-N. The full InChI is InChI=1S/C43H52N6O6/c1-4-42(50)54-30-12-8-6-10-28-52-39-23-18-36(19-24-39)45-44-34-14-16-35(17-15-34)47-49-41-27-22-38(32-33(41)3)48-46-37-20-25-40(26-21-37)53-29-11-7-9-13-31-55-43(51)5-2/h14-27,32H,4-13,28-31H2,1-3H3/b45-44+,48-46+,49-47+.
What are the key properties of 6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate?
6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate has a molecular weight of 748.93 g/mol, XLogP of 13.03, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate is sourced from PubChem (CID 168837449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).