5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate

C41H48N6O6 — CID 167376064

IUPAC5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
SMILESCCC(=O)OCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(OCCCCCOC(=O)CC)cc4)cc3C)cc2)cc1
InChIInChI=1S/C41H48N6O6/c1-4-40(48)52-28-10-6-8-26-50-37-21-16-34(17-22-37)43-42-32-12-14-33(15-13-32)45-47-39-25-20-36(30-31(39)3)46-44-35-18-23-38(24-19-35)51-27-9-7-11-29-53-41(49)5-2/h12-25,30H,4-11,26-29H2,1-3H3/b43-42+,46-44+,47-45+
InChIKeyGRYIXATYPBCQQC-NLZFBVBESA-N
MW720.87 g/mol
LogP12.25
Rot. Bonds22

About 5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate

5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate (PubChem CID 167376064) has the molecular formula C41H48N6O6 and a molecular weight of 720.87 g/mol. Its IUPAC name is 5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate.

Molecular Properties

Compound Name5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
PubChem CID167376064
Molecular FormulaC41H48N6O6
Molecular Weight720.87 g/mol
Exact Mass720.36
IUPAC Name5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
SMILESCCC(=O)OCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(OCCCCCOC(=O)CC)cc4)cc3C)cc2)cc1
InChIInChI=1S/C41H48N6O6/c1-4-40(48)52-28-10-6-8-26-50-37-21-16-34(17-22-37)43-42-32-12-14-33(15-13-32)45-47-39-25-20-36(30-31(39)3)46-44-35-18-23-38(24-19-35)51-27-9-7-11-29-53-41(49)5-2/h12-25,30H,4-11,26-29H2,1-3H3/b43-42+,46-44+,47-45+
InChIKeyGRYIXATYPBCQQC-NLZFBVBESA-N
XLogP12.25
TPSA145.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 512.25
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'}

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Related Compounds

6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate
CID 168837449
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 5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate?
The IUPAC name of 5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate (CID 167376064) is 5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate.
What is the SMILES notation for 5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate?
The canonical SMILES for 5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate is CCC(=O)OCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(OCCCCCOC(=O)CC)cc4)cc3C)cc2)cc1.
What is the InChIKey of 5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate?
The InChIKey is GRYIXATYPBCQQC-NLZFBVBESA-N. The full InChI is InChI=1S/C41H48N6O6/c1-4-40(48)52-28-10-6-8-26-50-37-21-16-34(17-22-37)43-42-32-12-14-33(15-13-32)45-47-39-25-20-36(30-31(39)3)46-44-35-18-23-38(24-19-35)51-27-9-7-11-29-53-41(49)5-2/h12-25,30H,4-11,26-29H2,1-3H3/b43-42+,46-44+,47-45+.
What are the key properties of 5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate?
5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate has a molecular weight of 720.87 g/mol, XLogP of 12.25, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate is sourced from PubChem (CID 167376064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).