[4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C22H18BrN3O3 — CID 5443063

IUPAC[4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(CNc1ccccc1)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrN3O3/c23-18-10-8-17(9-11-18)22(28)29-20-12-6-16(7-13-20)14-25-26-21(27)15-24-19-4-2-1-3-5-19/h1-14,24H,15H2,(H,26,27)/b25-14-
InChIKeyBCZBYZGTLZUFJL-QFEZKATASA-N
MW452.31 g/mol
LogP4.23
Rot. Bonds7

About [4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 5443063) has the molecular formula C22H18BrN3O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is [4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID5443063
Molecular FormulaC22H18BrN3O3
Molecular Weight452.31 g/mol
Exact Mass451.05
IUPAC Name[4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(CNc1ccccc1)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrN3O3/c23-18-10-8-17(9-11-18)22(28)29-20-12-6-16(7-13-20)14-25-26-21(27)15-24-19-4-2-1-3-5-19/h1-14,24H,15H2,(H,26,27)/b25-14-
InChIKeyBCZBYZGTLZUFJL-QFEZKATASA-N
XLogP4.23
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5334777
[4-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 1202103
2-(4-bromoanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126367989
[4-[[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5050842
[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6088439
[4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6185832
[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6182259
[4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 171132245
[4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6047889
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 4148023
[4-[[[6-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4631127
[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6181750

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 5443063) is [4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate is O=C(CNc1ccccc1)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is BCZBYZGTLZUFJL-QFEZKATASA-N. The full InChI is InChI=1S/C22H18BrN3O3/c23-18-10-8-17(9-11-18)22(28)29-20-12-6-16(7-13-20)14-25-26-21(27)15-24-19-4-2-1-3-5-19/h1-14,24H,15H2,(H,26,27)/b25-14-.
What are the key properties of [4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 452.31 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 5443063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).