[3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C23H17Cl2N3O5 — CID 3456548

IUPAC[3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCOc1cccc(NC(=O)C(=O)NN=Cc2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)c1
InChIInChI=1S/C23H17Cl2N3O5/c1-32-17-6-3-5-16(12-17)27-21(29)22(30)28-26-13-14-4-2-7-18(10-14)33-23(31)19-9-8-15(24)11-20(19)25/h2-13H,1H3,(H,27,29)(H,28,30)
InChIKeyPHUWFPJMQGADMX-UHFFFAOYSA-N
MW486.31 g/mol
LogP4.31
Rot. Bonds6

About [3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 3456548) has the molecular formula C23H17Cl2N3O5 and a molecular weight of 486.31 g/mol. Its IUPAC name is [3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID3456548
Molecular FormulaC23H17Cl2N3O5
Molecular Weight486.31 g/mol
Exact Mass485.05
IUPAC Name[3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCOc1cccc(NC(=O)C(=O)NN=Cc2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)c1
InChIInChI=1S/C23H17Cl2N3O5/c1-32-17-6-3-5-16(12-17)27-21(29)22(30)28-26-13-14-4-2-7-18(10-14)33-23(31)19-9-8-15(24)11-20(19)25/h2-13H,1H3,(H,27,29)(H,28,30)
InChIKeyPHUWFPJMQGADMX-UHFFFAOYSA-N
XLogP4.31
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.31
LogP ≤ 54.31
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060665
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4101805
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxyphenyl)methylideneamino]oxamide
CID 4060161
[3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 19661790
N'-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)oxamide
CID 137022058
[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4290170
[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061435
[3-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3785640
[2-methoxy-4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3731815
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxyphenyl)oxamide
CID 126180453
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3846954
[2-methoxy-4-[[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3516860

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 3456548) is [3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is COc1cccc(NC(=O)C(=O)NN=Cc2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)c1.
What is the InChIKey of [3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is PHUWFPJMQGADMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O5/c1-32-17-6-3-5-16(12-17)27-21(29)22(30)28-26-13-14-4-2-7-18(10-14)33-23(31)19-9-8-15(24)11-20(19)25/h2-13H,1H3,(H,27,29)(H,28,30).
What are the key properties of [3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 486.31 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3456548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).