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

C23H17Cl2N3O5 — CID 19658427

IUPAC[2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2/C=N/NC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C23H17Cl2N3O5/c1-32-19-8-6-14(7-9-19)23(31)33-20-5-3-2-4-15(20)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)/b26-13+
InChIKeyVZXWFCFCAJZYCB-LGJNPRDNSA-N
MW486.31 g/mol
LogP4.31
Rot. Bonds6

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

[2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 19658427) has the molecular formula C23H17Cl2N3O5 and a molecular weight of 486.31 g/mol. Its IUPAC name is [2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID19658427
Molecular FormulaC23H17Cl2N3O5
Molecular Weight486.31 g/mol
Exact Mass485.05
IUPAC Name[2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2/C=N/NC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C23H17Cl2N3O5/c1-32-19-8-6-14(7-9-19)23(31)33-20-5-3-2-4-15(20)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)/b26-13+
InChIKeyVZXWFCFCAJZYCB-LGJNPRDNSA-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

[2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19660644
[2-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6290283
[4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4106194
[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
CID 3265252
[4-[[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4187456
[2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4604297
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4550822
[4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3846996
[3-(4-chlorobenzoyl)oxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4646056
[2-[(Z)-[[9-[(2Z)-2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-9-oxononanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6019219
[2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4586423
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 19658427) is [2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccccc2/C=N/NC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of [2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is VZXWFCFCAJZYCB-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H17Cl2N3O5/c1-32-19-8-6-14(7-9-19)23(31)33-20-5-3-2-4-15(20)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)/b26-13+.
What are the key properties of [2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-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 [2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 19658427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).