(Z)-2-[[4-[4-[2-(1-anilino-3-oxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-methylphenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide

C34H33ClN6O4 — CID 163725955

IUPAC(Z)-2-[[4-[4-[2-(1-anilino-3-oxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-methylphenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide
SMILESCOc1ccc(NC(=O)C(/N=N/c2ccc(-c3ccc(NN=C(CNc4ccccc4)C(C)=O)c(Cl)c3)cc2C)=C(\C)O)cc1
InChIInChI=1S/C34H33ClN6O4/c1-21-18-24(10-16-30(21)38-41-33(23(3)43)34(44)37-27-12-14-28(45-4)15-13-27)25-11-17-31(29(35)19-25)39-40-32(22(2)42)20-36-26-8-6-5-7-9-26/h5-19,36,39,43H,20H2,1-4H3,(H,37,44)/b33-23-,40-32?,41-38+
InChIKeyVWUNACHSCZMMBB-SEDBCGEQSA-N
MW625.13 g/mol
LogP8.30
Rot. Bonds12

About (Z)-2-[[4-[4-[2-(1-anilino-3-oxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-methylphenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide

(Z)-2-[[4-[4-[2-(1-anilino-3-oxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-methylphenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide (PubChem CID 163725955) has the molecular formula C34H33ClN6O4 and a molecular weight of 625.13 g/mol. Its IUPAC name is (Z)-2-[[4-[4-[2-(1-anilino-3-oxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-methylphenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-2-[[4-[4-[2-(1-anilino-3-oxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-methylphenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide
PubChem CID163725955
Molecular FormulaC34H33ClN6O4
Molecular Weight625.13 g/mol
Exact Mass624.23
IUPAC Name(Z)-2-[[4-[4-[2-(1-anilino-3-oxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-methylphenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide
SMILESCOc1ccc(NC(=O)C(/N=N/c2ccc(-c3ccc(NN=C(CNc4ccccc4)C(C)=O)c(Cl)c3)cc2C)=C(\C)O)cc1
InChIInChI=1S/C34H33ClN6O4/c1-21-18-24(10-16-30(21)38-41-33(23(3)43)34(44)37-27-12-14-28(45-4)15-13-27)25-11-17-31(29(35)19-25)39-40-32(22(2)42)20-36-26-8-6-5-7-9-26/h5-19,36,39,43H,20H2,1-4H3,(H,37,44)/b33-23-,40-32?,41-38+
InChIKeyVWUNACHSCZMMBB-SEDBCGEQSA-N
XLogP8.30
TPSA136.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.13
LogP ≤ 58.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', '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'}

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Related Compounds

(2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate
CID 172937867
2-(4-methoxyanilino)-N-phenylacetamide
CID 7636829
(Z)-2-[[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide
CID 135526817
(E)-N-(4-chlorophenyl)-3-hydroxy-2-[[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]diazenyl]but-2-enamide
CID 135675592
(Z)-N-(4-chlorophenyl)-3-hydroxy-2-[[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]diazenyl]but-2-enamide
CID 135815638
2-anilino-N-(4-methoxy-2-methylphenyl)acetamide
CID 62871353
(Z)-3-hydroxy-2-[(2-hydroxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 135941732
3-[[(Z)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid
CID 177442987
2-(2-chloro-5-methoxyanilino)-N-phenylacetamide
CID 47408313
N-(4-methoxyphenyl)-2-(2,4,5-trichloroanilino)acetamide
CID 54816512
3-[(4-methoxyphenyl)hydrazinylidene]-N-phenylbutanamide
CID 141011644
(2E,3E)-2-hydroxyimino-3-[(4-methoxyphenyl)hydrazinylidene]-N-phenylbutanamide
CID 136662570

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[4-[4-[2-(1-anilino-3-oxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-methylphenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide?
The IUPAC name of (Z)-2-[[4-[4-[2-(1-anilino-3-oxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-methylphenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide (CID 163725955) is (Z)-2-[[4-[4-[2-(1-anilino-3-oxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-methylphenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide.
What is the SMILES notation for (Z)-2-[[4-[4-[2-(1-anilino-3-oxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-methylphenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide?
The canonical SMILES for (Z)-2-[[4-[4-[2-(1-anilino-3-oxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-methylphenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide is COc1ccc(NC(=O)C(/N=N/c2ccc(-c3ccc(NN=C(CNc4ccccc4)C(C)=O)c(Cl)c3)cc2C)=C(\C)O)cc1.
What is the InChIKey of (Z)-2-[[4-[4-[2-(1-anilino-3-oxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-methylphenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide?
The InChIKey is VWUNACHSCZMMBB-SEDBCGEQSA-N. The full InChI is InChI=1S/C34H33ClN6O4/c1-21-18-24(10-16-30(21)38-41-33(23(3)43)34(44)37-27-12-14-28(45-4)15-13-27)25-11-17-31(29(35)19-25)39-40-32(22(2)42)20-36-26-8-6-5-7-9-26/h5-19,36,39,43H,20H2,1-4H3,(H,37,44)/b33-23-,40-32?,41-38+.
What are the key properties of (Z)-2-[[4-[4-[2-(1-anilino-3-oxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-methylphenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide?
(Z)-2-[[4-[4-[2-(1-anilino-3-oxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-methylphenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide has a molecular weight of 625.13 g/mol, XLogP of 8.30, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[4-[4-[2-(1-anilino-3-oxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-methylphenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide is sourced from PubChem (CID 163725955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).