ethyl (Z)-4-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-hydroxy-3-[(2-methoxyphenyl)diazenyl]-4-oxobut-2-enoate

C22H25N5O5 — CID 136691668

IUPACethyl (Z)-4-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-hydroxy-3-[(2-methoxyphenyl)diazenyl]-4-oxobut-2-enoate
SMILESCCOC(=O)/C(O)=C(/N=N/c1ccccc1OC)C(=O)NN=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H25N5O5/c1-5-32-22(30)20(28)19(25-24-17-8-6-7-9-18(17)31-4)21(29)26-23-14-15-10-12-16(13-11-15)27(2)3/h6-14,28H,5H2,1-4H3,(H,26,29)/b20-19-,23-14?,25-24+
InChIKeySFWUTFRYYZFAGU-PWSAOINYSA-N
MW439.47 g/mol
LogP3.33
Rot. Bonds9

About ethyl (Z)-4-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-hydroxy-3-[(2-methoxyphenyl)diazenyl]-4-oxobut-2-enoate

ethyl (Z)-4-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-hydroxy-3-[(2-methoxyphenyl)diazenyl]-4-oxobut-2-enoate (PubChem CID 136691668) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is ethyl (Z)-4-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-hydroxy-3-[(2-methoxyphenyl)diazenyl]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-hydroxy-3-[(2-methoxyphenyl)diazenyl]-4-oxobut-2-enoate
PubChem CID136691668
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Nameethyl (Z)-4-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-hydroxy-3-[(2-methoxyphenyl)diazenyl]-4-oxobut-2-enoate
SMILESCCOC(=O)/C(O)=C(/N=N/c1ccccc1OC)C(=O)NN=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H25N5O5/c1-5-32-22(30)20(28)19(25-24-17-8-6-7-9-18(17)31-4)21(29)26-23-14-15-10-12-16(13-11-15)27(2)3/h6-14,28H,5H2,1-4H3,(H,26,29)/b20-19-,23-14?,25-24+
InChIKeySFWUTFRYYZFAGU-PWSAOINYSA-N
XLogP3.33
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(Z)-[4-(N-methylanilino)phenyl]methylideneamino]carbamate
CID 6268460
ethyl N-[[4-(N-methylanilino)phenyl]methylideneamino]carbamate
CID 5093637
ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate
CID 4538267
3-bromo-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-ethoxy-5-methoxybenzamide
CID 9259628
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]hexanediamide
CID 92856210
N'-[[4-(dimethylamino)phenyl]methylideneamino]-N-methyloxamide
CID 4106726
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]propanamide
CID 22613567
N-(2,5-dimethoxyphenyl)-N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]oxamide
CID 6112689
N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(4-phenoxyphenyl)oxamide
CID 21229401
1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-[[4-(dimethylamino)phenyl]methylideneamino]urea
CID 5355984
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129441365
N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46496700

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-hydroxy-3-[(2-methoxyphenyl)diazenyl]-4-oxobut-2-enoate?
The IUPAC name of ethyl (Z)-4-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-hydroxy-3-[(2-methoxyphenyl)diazenyl]-4-oxobut-2-enoate (CID 136691668) is ethyl (Z)-4-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-hydroxy-3-[(2-methoxyphenyl)diazenyl]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-hydroxy-3-[(2-methoxyphenyl)diazenyl]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (Z)-4-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-hydroxy-3-[(2-methoxyphenyl)diazenyl]-4-oxobut-2-enoate is CCOC(=O)/C(O)=C(/N=N/c1ccccc1OC)C(=O)NN=Cc1ccc(N(C)C)cc1.
What is the InChIKey of ethyl (Z)-4-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-hydroxy-3-[(2-methoxyphenyl)diazenyl]-4-oxobut-2-enoate?
The InChIKey is SFWUTFRYYZFAGU-PWSAOINYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-5-32-22(30)20(28)19(25-24-17-8-6-7-9-18(17)31-4)21(29)26-23-14-15-10-12-16(13-11-15)27(2)3/h6-14,28H,5H2,1-4H3,(H,26,29)/b20-19-,23-14?,25-24+.
What are the key properties of ethyl (Z)-4-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-hydroxy-3-[(2-methoxyphenyl)diazenyl]-4-oxobut-2-enoate?
ethyl (Z)-4-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-hydroxy-3-[(2-methoxyphenyl)diazenyl]-4-oxobut-2-enoate has a molecular weight of 439.47 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-hydroxy-3-[(2-methoxyphenyl)diazenyl]-4-oxobut-2-enoate is sourced from PubChem (CID 136691668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).