[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate

C28H21BrN2O4 — CID 6144041

IUPAC[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESO=C(Oc1ccc(/C=N\NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1)c1ccccc1Br
InChIInChI=1S/C28H21BrN2O4/c29-25-14-8-7-13-24(25)26(32)35-23-17-15-20(16-18-23)19-30-31-27(33)28(34,21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-19,34H,(H,31,33)/b30-19-
InChIKeyYPGJRZLZPGODRK-FSGOGVSDSA-N
MW529.39 g/mol
LogP5.05
Rot. Bonds7

About [4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate

[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate (PubChem CID 6144041) has the molecular formula C28H21BrN2O4 and a molecular weight of 529.39 g/mol. Its IUPAC name is [4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
PubChem CID6144041
Molecular FormulaC28H21BrN2O4
Molecular Weight529.39 g/mol
Exact Mass528.07
IUPAC Name[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESO=C(Oc1ccc(/C=N\NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1)c1ccccc1Br
InChIInChI=1S/C28H21BrN2O4/c29-25-14-8-7-13-24(25)26(32)35-23-17-15-20(16-18-23)19-30-31-27(33)28(34,21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-19,34H,(H,31,33)/b30-19-
InChIKeyYPGJRZLZPGODRK-FSGOGVSDSA-N
XLogP5.05
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.39
LogP ≤ 55.05
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-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 41271342
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3766798
[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 75087729
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 45054774
methyl 4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]benzoate
CID 3753828
N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 126191522
[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 2850666
[4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 6040606
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3480577
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6123495
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 6279141

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate (CID 6144041) is [4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate is O=C(Oc1ccc(/C=N\NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1)c1ccccc1Br.
What is the InChIKey of [4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The InChIKey is YPGJRZLZPGODRK-FSGOGVSDSA-N. The full InChI is InChI=1S/C28H21BrN2O4/c29-25-14-8-7-13-24(25)26(32)35-23-17-15-20(16-18-23)19-30-31-27(33)28(34,21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-19,34H,(H,31,33)/b30-19-.
What are the key properties of [4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate has a molecular weight of 529.39 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 6144041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).