2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate

C35H45N5O5 — CID 164806359

IUPAC2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate
SMILESCCC(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(OCCCCCCCCCOC(C)=O)cc3)cc2)cc1
InChIInChI=1S/C35H45N5O5/c1-4-35(42)45-27-24-40(3)33-20-16-31(17-21-33)38-36-29-12-14-30(15-13-29)37-39-32-18-22-34(23-19-32)44-26-11-9-7-5-6-8-10-25-43-28(2)41/h12-23H,4-11,24-27H2,1-3H3/b38-36+,39-37+
InChIKeyKEOIADDTLYGGJB-NFSGFYSESA-N
MW615.78 g/mol
LogP9.58
Rot. Bonds20

About 2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate

2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate (PubChem CID 164806359) has the molecular formula C35H45N5O5 and a molecular weight of 615.78 g/mol. Its IUPAC name is 2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate.

Molecular Properties

Compound Name2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate
PubChem CID164806359
Molecular FormulaC35H45N5O5
Molecular Weight615.78 g/mol
Exact Mass615.34
IUPAC Name2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate
SMILESCCC(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(OCCCCCCCCCOC(C)=O)cc3)cc2)cc1
InChIInChI=1S/C35H45N5O5/c1-4-35(42)45-27-24-40(3)33-20-16-31(17-21-33)38-36-29-12-14-30(15-13-29)37-39-32-18-22-34(23-19-32)44-26-11-9-7-5-6-8-10-25-43-28(2)41/h12-23H,4-11,24-27H2,1-3H3/b38-36+,39-37+
InChIKeyKEOIADDTLYGGJB-NFSGFYSESA-N
XLogP9.58
TPSA114.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

8-[4-[[4-[[4-[bis(2-methoxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]octyl propanoate
CID 166512691
7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate
CID 174198662
9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate
CID 156628746
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-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
CID 167376064
2-[N-methyl-4-[2-(4-nitrosophenyl)hydrazinyl]anilino]ethyl propanoate
CID 163526628
10-[4-[[4-[10-(dimethylamino)decoxy]phenyl]diazenyl]phenoxy]-N,N-dimethyldecan-1-amine
CID 101082704
9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate
CID 156628724
9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate
CID 169302322
6-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]hexyl prop-2-enoate
CID 122396609
5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 101466134
6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101054704

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate?
The IUPAC name of 2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate (CID 164806359) is 2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate.
What is the SMILES notation for 2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate?
The canonical SMILES for 2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate is CCC(=O)OCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(OCCCCCCCCCOC(C)=O)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate?
The InChIKey is KEOIADDTLYGGJB-NFSGFYSESA-N. The full InChI is InChI=1S/C35H45N5O5/c1-4-35(42)45-27-24-40(3)33-20-16-31(17-21-33)38-36-29-12-14-30(15-13-29)37-39-32-18-22-34(23-19-32)44-26-11-9-7-5-6-8-10-25-43-28(2)41/h12-23H,4-11,24-27H2,1-3H3/b38-36+,39-37+.
What are the key properties of 2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate?
2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate has a molecular weight of 615.78 g/mol, XLogP of 9.58, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate is sourced from PubChem (CID 164806359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).