4-(2-methylprop-2-enoyloxy)butyl 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]hydrazinyl]-2-methylphenyl]diazenyl]-3-hydroxybenzoate

C36H39N7O5 — CID 167289924

IUPAC4-(2-methylprop-2-enoyloxy)butyl 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]hydrazinyl]-2-methylphenyl]diazenyl]-3-hydroxybenzoate
SMILESC=C(C)C(=O)OCCCCOC(=O)c1ccc(/N=N/c2ccc(NNc3ccc(/N=N/c4ccc(N(C)C)cc4)cc3)cc2C)c(O)c1
InChIInChI=1S/C36H39N7O5/c1-24(2)35(45)47-20-6-7-21-48-36(46)26-8-18-33(34(44)23-26)42-41-32-19-15-30(22-25(32)3)40-39-28-11-9-27(10-12-28)37-38-29-13-16-31(17-14-29)43(4)5/h8-19,22-23,39-40,44H,1,6-7,20-21H2,2-5H3/b38-37+,42-41+
InChIKeyLUBSHFIHVXSKSH-LEZRBQDZSA-N
MW649.75 g/mol
LogP9.09
Rot. Bonds15

About 4-(2-methylprop-2-enoyloxy)butyl 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]hydrazinyl]-2-methylphenyl]diazenyl]-3-hydroxybenzoate

4-(2-methylprop-2-enoyloxy)butyl 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]hydrazinyl]-2-methylphenyl]diazenyl]-3-hydroxybenzoate (PubChem CID 167289924) has the molecular formula C36H39N7O5 and a molecular weight of 649.75 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)butyl 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]hydrazinyl]-2-methylphenyl]diazenyl]-3-hydroxybenzoate.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)butyl 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]hydrazinyl]-2-methylphenyl]diazenyl]-3-hydroxybenzoate
PubChem CID167289924
Molecular FormulaC36H39N7O5
Molecular Weight649.75 g/mol
Exact Mass649.30
IUPAC Name4-(2-methylprop-2-enoyloxy)butyl 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]hydrazinyl]-2-methylphenyl]diazenyl]-3-hydroxybenzoate
SMILESC=C(C)C(=O)OCCCCOC(=O)c1ccc(/N=N/c2ccc(NNc3ccc(/N=N/c4ccc(N(C)C)cc4)cc3)cc2C)c(O)c1
InChIInChI=1S/C36H39N7O5/c1-24(2)35(45)47-20-6-7-21-48-36(46)26-8-18-33(34(44)23-26)42-41-32-19-15-30(22-25(32)3)40-39-28-11-9-27(10-12-28)37-38-29-13-16-31(17-14-29)43(4)5/h8-19,22-23,39-40,44H,1,6-7,20-21H2,2-5H3/b38-37+,42-41+
InChIKeyLUBSHFIHVXSKSH-LEZRBQDZSA-N
XLogP9.09
TPSA149.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 59.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 100943241
4-[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 155797964
heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate
CID 164843023
pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
CID 102100257
3-[4-(dimethylamino)-N-methylanilino]propyl 2-methylprop-2-enoate
CID 102277470
5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate
CID 11267383
3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate
CID 152697543
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
3-(2-methylprop-2-enoyloxy)propyl 3-hydroxybenzoate
CID 118331656
8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate
CID 102146662
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 11113587

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]hydrazinyl]-2-methylphenyl]diazenyl]-3-hydroxybenzoate?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]hydrazinyl]-2-methylphenyl]diazenyl]-3-hydroxybenzoate (CID 167289924) is 4-(2-methylprop-2-enoyloxy)butyl 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]hydrazinyl]-2-methylphenyl]diazenyl]-3-hydroxybenzoate.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)butyl 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]hydrazinyl]-2-methylphenyl]diazenyl]-3-hydroxybenzoate?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)butyl 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]hydrazinyl]-2-methylphenyl]diazenyl]-3-hydroxybenzoate is C=C(C)C(=O)OCCCCOC(=O)c1ccc(/N=N/c2ccc(NNc3ccc(/N=N/c4ccc(N(C)C)cc4)cc3)cc2C)c(O)c1.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)butyl 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]hydrazinyl]-2-methylphenyl]diazenyl]-3-hydroxybenzoate?
The InChIKey is LUBSHFIHVXSKSH-LEZRBQDZSA-N. The full InChI is InChI=1S/C36H39N7O5/c1-24(2)35(45)47-20-6-7-21-48-36(46)26-8-18-33(34(44)23-26)42-41-32-19-15-30(22-25(32)3)40-39-28-11-9-27(10-12-28)37-38-29-13-16-31(17-14-29)43(4)5/h8-19,22-23,39-40,44H,1,6-7,20-21H2,2-5H3/b38-37+,42-41+.
What are the key properties of 4-(2-methylprop-2-enoyloxy)butyl 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]hydrazinyl]-2-methylphenyl]diazenyl]-3-hydroxybenzoate?
4-(2-methylprop-2-enoyloxy)butyl 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]hydrazinyl]-2-methylphenyl]diazenyl]-3-hydroxybenzoate has a molecular weight of 649.75 g/mol, XLogP of 9.09, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)butyl 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]hydrazinyl]-2-methylphenyl]diazenyl]-3-hydroxybenzoate is sourced from PubChem (CID 167289924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).