[4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate

C48H48N6O8 — CID 155624241

IUPAC[4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate
SMILESC=CC(=O)OCCCCN(C)c1ccc(/N=N/c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(/N=N/c5ccc(N(C)CCCCOC(=O)C=C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H48N6O8/c1-5-45(55)59-33-9-7-31-53(3)41-23-19-39(20-24-41)51-49-37-15-11-35(12-16-37)47(57)61-43-27-29-44(30-28-43)62-48(58)36-13-17-38(18-14-36)50-52-40-21-25-42(26-22-40)54(4)32-8-10-34-60-46(56)6-2/h5-6,11-30H,1-2,7-10,31-34H2,3-4H3/b51-49+,52-50+
InChIKeyLWMGYTXJVTYSEX-BILXIUEVSA-N
MW836.95 g/mol
LogP10.85
Rot. Bonds22

About [4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate

[4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate (PubChem CID 155624241) has the molecular formula C48H48N6O8 and a molecular weight of 836.95 g/mol. Its IUPAC name is [4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate.

Molecular Properties

Compound Name[4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate
PubChem CID155624241
Molecular FormulaC48H48N6O8
Molecular Weight836.95 g/mol
Exact Mass836.35
IUPAC Name[4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate
SMILESC=CC(=O)OCCCCN(C)c1ccc(/N=N/c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(/N=N/c5ccc(N(C)CCCCOC(=O)C=C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H48N6O8/c1-5-45(55)59-33-9-7-31-53(3)41-23-19-39(20-24-41)51-49-37-15-11-35(12-16-37)47(57)61-43-27-29-44(30-28-43)62-48(58)36-13-17-38(18-14-36)50-52-40-21-25-42(26-22-40)54(4)32-8-10-34-60-46(56)6-2/h5-6,11-30H,1-2,7-10,31-34H2,3-4H3/b51-49+,52-50+
InChIKeyLWMGYTXJVTYSEX-BILXIUEVSA-N
XLogP10.85
TPSA161.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.95
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]hexyl prop-2-enoate
CID 122396609
4-[4-[[4-[[2-methyl-4-[[2-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate;4-[4-[[4-[[2-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate;4-[4-[4-[[4-[[2-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]phenoxy]butyl prop-2-enoate;4-[4-[[4-[[2-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]diazenyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate;[4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate;6-[4-[[4-[[2-methyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl prop-2-enoate;8-[4-[[4-[[2-methyl-4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]octyl prop-2-enoate;4-[4-[[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate;4-[4-[[4-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate
CID 162262035
methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
CID 20615391
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
CID 102573197
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59002288
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-[[4-[[2-fluoro-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl] heptanoate
CID 164843008

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate?
The IUPAC name of [4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate (CID 155624241) is [4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate.
What is the SMILES notation for [4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate?
The canonical SMILES for [4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate is C=CC(=O)OCCCCN(C)c1ccc(/N=N/c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(/N=N/c5ccc(N(C)CCCCOC(=O)C=C)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate?
The InChIKey is LWMGYTXJVTYSEX-BILXIUEVSA-N. The full InChI is InChI=1S/C48H48N6O8/c1-5-45(55)59-33-9-7-31-53(3)41-23-19-39(20-24-41)51-49-37-15-11-35(12-16-37)47(57)61-43-27-29-44(30-28-43)62-48(58)36-13-17-38(18-14-36)50-52-40-21-25-42(26-22-40)54(4)32-8-10-34-60-46(56)6-2/h5-6,11-30H,1-2,7-10,31-34H2,3-4H3/b51-49+,52-50+.
What are the key properties of [4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate?
[4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate has a molecular weight of 836.95 g/mol, XLogP of 10.85, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoyl]oxyphenyl] 4-[[4-[methyl(4-prop-2-enoyloxybutyl)amino]phenyl]diazenyl]benzoate is sourced from PubChem (CID 155624241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).