ethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate

C23H27N5O6 — CID 58460675

IUPACethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate
SMILESCCOC(=O)CCCN(CC)c1cc(CO)c(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1OC
InChIInChI=1S/C23H27N5O6/c1-4-27(10-6-7-23(30)34-5-2)21-12-17(15-29)20(13-22(21)33-3)26-25-19-9-8-18(28(31)32)11-16(19)14-24/h8-9,11-13,29H,4-7,10,15H2,1-3H3/b26-25+
InChIKeyLODYOPLQUXPKCA-OCEACIFDSA-N
MW469.50 g/mol
LogP4.55
Rot. Bonds12

About ethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate

ethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate (PubChem CID 58460675) has the molecular formula C23H27N5O6 and a molecular weight of 469.50 g/mol. Its IUPAC name is ethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate
PubChem CID58460675
Molecular FormulaC23H27N5O6
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Nameethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate
SMILESCCOC(=O)CCCN(CC)c1cc(CO)c(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1OC
InChIInChI=1S/C23H27N5O6/c1-4-27(10-6-7-23(30)34-5-2)21-12-17(15-29)20(13-22(21)33-3)26-25-19-9-8-18(28(31)32)11-16(19)14-24/h8-9,11-13,29H,4-7,10,15H2,1-3H3/b26-25+
InChIKeyLODYOPLQUXPKCA-OCEACIFDSA-N
XLogP4.55
TPSA150.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethoxyanilino]butanoic acid
CID 59064802
ethyl 4-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethyl-2,5-dimethylanilino]butanoate
CID 59064785
ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate
CID 134654158
2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile
CID 20605739
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoate
CID 59064813
[2-[butyl(ethyl)amino]-5-nitrophenyl]methanol
CID 28963508
ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
CID 60677428
[4-methoxy-2-[(4-nitrophenyl)diazenyl]-5-phenyldiazenylphenyl]methanol
CID 156681842
ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate
CID 91158228
5-(dihexylamino)-2-[(2-methoxy-4-nitrophenyl)diazenyl]phenol
CID 163433155
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 170842542

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate?
The IUPAC name of ethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate (CID 58460675) is ethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate.
What is the SMILES notation for ethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate?
The canonical SMILES for ethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate is CCOC(=O)CCCN(CC)c1cc(CO)c(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1OC.
What is the InChIKey of ethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate?
The InChIKey is LODYOPLQUXPKCA-OCEACIFDSA-N. The full InChI is InChI=1S/C23H27N5O6/c1-4-27(10-6-7-23(30)34-5-2)21-12-17(15-29)20(13-22(21)33-3)26-25-19-9-8-18(28(31)32)11-16(19)14-24/h8-9,11-13,29H,4-7,10,15H2,1-3H3/b26-25+.
What are the key properties of ethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate?
ethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate has a molecular weight of 469.50 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate is sourced from PubChem (CID 58460675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).