methyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate

C24H24ClN3O4 — CID 126009453

IUPACmethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(C)cc(/C=N\NC(=O)COc3ccccc3Cl)c2C)c1
InChIInChI=1S/C24H24ClN3O4/c1-15-9-10-18(24(30)31-4)12-21(15)28-16(2)11-19(17(28)3)13-26-27-23(29)14-32-22-8-6-5-7-20(22)25/h5-13H,14H2,1-4H3,(H,27,29)/b26-13-
InChIKeyWTUMAZFSGMBRAY-ZMFRSBBQSA-N
MW453.93 g/mol
LogP4.37
Rot. Bonds7

About methyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate

methyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate (PubChem CID 126009453) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is methyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
PubChem CID126009453
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Namemethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(C)cc(/C=N\NC(=O)COc3ccccc3Cl)c2C)c1
InChIInChI=1S/C24H24ClN3O4/c1-15-9-10-18(24(30)31-4)12-21(15)28-16(2)11-19(17(28)3)13-26-27-23(29)14-32-22-8-6-5-7-20(22)25/h5-13H,14H2,1-4H3,(H,27,29)/b26-13-
InChIKeyWTUMAZFSGMBRAY-ZMFRSBBQSA-N
XLogP4.37
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 126002577
ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126006393
2-(2-chlorophenoxy)-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126002607
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850813
2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126002531
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 126004643
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850815
2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126006942
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850817
N-[(Z)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148754
N'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide
CID 94837299
2-(2-chlorophenoxy)-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 958496

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate?
The IUPAC name of methyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate (CID 126009453) is methyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-n2c(C)cc(/C=N\NC(=O)COc3ccccc3Cl)c2C)c1.
What is the InChIKey of methyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate?
The InChIKey is WTUMAZFSGMBRAY-ZMFRSBBQSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-15-9-10-18(24(30)31-4)12-21(15)28-16(2)11-19(17(28)3)13-26-27-23(29)14-32-22-8-6-5-7-20(22)25/h5-13H,14H2,1-4H3,(H,27,29)/b26-13-.
What are the key properties of methyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate?
methyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate has a molecular weight of 453.93 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate is sourced from PubChem (CID 126009453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).