[4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

C23H17Cl2N3O5 — CID 4106194

IUPAC[4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
InChIInChI=1S/C23H17Cl2N3O5/c1-32-20-4-2-3-15(9-20)23(31)33-19-7-5-14(6-8-19)13-26-28-22(30)21(29)27-18-11-16(24)10-17(25)12-18/h2-13H,1H3,(H,27,29)(H,28,30)
InChIKeyUIBQQIJEUNZGPF-UHFFFAOYSA-N
MW486.31 g/mol
LogP4.31
Rot. Bonds6

About [4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

[4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (PubChem CID 4106194) has the molecular formula C23H17Cl2N3O5 and a molecular weight of 486.31 g/mol. Its IUPAC name is [4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
PubChem CID4106194
Molecular FormulaC23H17Cl2N3O5
Molecular Weight486.31 g/mol
Exact Mass485.05
IUPAC Name[4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
InChIInChI=1S/C23H17Cl2N3O5/c1-32-20-4-2-3-15(9-20)23(31)33-19-7-5-14(6-8-19)13-26-28-22(30)21(29)27-18-11-16(24)10-17(25)12-18/h2-13H,1H3,(H,27,29)(H,28,30)
InChIKeyUIBQQIJEUNZGPF-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-[[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4187456
[4-[[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3702836
[4-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060665
[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19659419
[2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19658427
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
[4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 4165341
[4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3583709
[4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6185422
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4143597
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6283934
[4-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6074338

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (CID 4106194) is [4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1.
What is the InChIKey of [4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The InChIKey is UIBQQIJEUNZGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O5/c1-32-20-4-2-3-15(9-20)23(31)33-19-7-5-14(6-8-19)13-26-28-22(30)21(29)27-18-11-16(24)10-17(25)12-18/h2-13H,1H3,(H,27,29)(H,28,30).
What are the key properties of [4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
[4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate 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 [4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 4106194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).