[3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C23H18BrN3O5 — CID 5190815

IUPAC[3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(C=NNC(=O)C(=O)Nc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C23H18BrN3O5/c1-31-19-11-5-16(6-12-19)23(30)32-20-4-2-3-15(13-20)14-25-27-22(29)21(28)26-18-9-7-17(24)8-10-18/h2-14H,1H3,(H,26,28)(H,27,29)
InChIKeyBFMLZISGMMXGSO-UHFFFAOYSA-N
MW496.32 g/mol
LogP3.77
Rot. Bonds6

About [3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 5190815) has the molecular formula C23H18BrN3O5 and a molecular weight of 496.32 g/mol. Its IUPAC name is [3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID5190815
Molecular FormulaC23H18BrN3O5
Molecular Weight496.32 g/mol
Exact Mass495.04
IUPAC Name[3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(C=NNC(=O)C(=O)Nc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C23H18BrN3O5/c1-31-19-11-5-16(6-12-19)23(30)32-20-4-2-3-15(13-20)14-25-27-22(29)21(28)26-18-9-7-17(24)8-10-18/h2-14H,1H3,(H,26,28)(H,27,29)
InChIKeyBFMLZISGMMXGSO-UHFFFAOYSA-N
XLogP3.77
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.32
LogP ≤ 53.77
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

[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061435
[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5223092
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6002745
[3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 958120
[3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 19659584
[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
CID 3265252
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1001770
[3-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3728498
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324
[4-[[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4187456
[3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3857294

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 5190815) is [3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2cccc(C=NNC(=O)C(=O)Nc3ccc(Br)cc3)c2)cc1.
What is the InChIKey of [3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is BFMLZISGMMXGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O5/c1-31-19-11-5-16(6-12-19)23(30)32-20-4-2-3-15(13-20)14-25-27-22(29)21(28)26-18-9-7-17(24)8-10-18/h2-14H,1H3,(H,26,28)(H,27,29).
What are the key properties of [3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 496.32 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 5190815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).