5-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoate

C19H17ClN3O5- — CID 8897563

IUPAC5-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoate
SMILESCCOc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1C(=O)[O-]
InChIInChI=1S/C19H18ClN3O5/c1-3-28-16-7-5-12(8-14(16)19(26)27)10-21-23-18(25)17(24)22-13-6-4-11(2)15(20)9-13/h4-10H,3H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/p-1/b21-10-
InChIKeyXITIIFDMAZENRU-FBHDLOMBSA-M
MW402.81 g/mol
LogP1.50
Rot. Bonds6

About 5-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoate

5-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoate (PubChem CID 8897563) has the molecular formula C19H17ClN3O5- and a molecular weight of 402.81 g/mol. Its IUPAC name is 5-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoate.

Molecular Properties

Compound Name5-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoate
PubChem CID8897563
Molecular FormulaC19H17ClN3O5-
Molecular Weight402.81 g/mol
Exact Mass402.09
IUPAC Name5-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoate
SMILESCCOc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1C(=O)[O-]
InChIInChI=1S/C19H18ClN3O5/c1-3-28-16-7-5-12(8-14(16)19(26)27)10-21-23-18(25)17(24)22-13-6-4-11(2)15(20)9-13/h4-10H,3H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/p-1/b21-10-
InChIKeyXITIIFDMAZENRU-FBHDLOMBSA-M
XLogP1.50
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

5-[(Z)-[[2-(3,4-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoic acid
CID 8897558
N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 3608430
2-ethoxy-5-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 8897787
N-(3-chloro-4-methylphenyl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4086690
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126275389
N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)oxamide
CID 8931675
N-(3-chloro-4-methylphenyl)-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 4596393
N-(3,4-dimethylphenyl)-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135756954
2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989723
N-(3,4-dichlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 5237961
2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate
CID 8897754
N-(3-chloro-4-methylphenyl)-N'-[[4-(diethylamino)phenyl]methylideneamino]oxamide
CID 3477063

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoate?
The IUPAC name of 5-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoate (CID 8897563) is 5-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoate.
What is the SMILES notation for 5-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoate?
The canonical SMILES for 5-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoate is CCOc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1C(=O)[O-].
What is the InChIKey of 5-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoate?
The InChIKey is XITIIFDMAZENRU-FBHDLOMBSA-M. The full InChI is InChI=1S/C19H18ClN3O5/c1-3-28-16-7-5-12(8-14(16)19(26)27)10-21-23-18(25)17(24)22-13-6-4-11(2)15(20)9-13/h4-10H,3H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/p-1/b21-10-.
What are the key properties of 5-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoate?
5-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoate has a molecular weight of 402.81 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxybenzoate is sourced from PubChem (CID 8897563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).