methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate

C20H15BrN2O4 — CID 17245292

IUPACmethyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=N/NC(=O)c3ccccc3Br)o2)c1
InChIInChI=1S/C20H15BrN2O4/c1-26-20(25)14-6-4-5-13(11-14)18-10-9-15(27-18)12-22-23-19(24)16-7-2-3-8-17(16)21/h2-12H,1H3,(H,23,24)/b22-12+
InChIKeyMCQWHLYKBCGIHT-WSDLNYQXSA-N
MW427.25 g/mol
LogP4.26
Rot. Bonds5

About methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate

methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 17245292) has the molecular formula C20H15BrN2O4 and a molecular weight of 427.25 g/mol. Its IUPAC name is methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID17245292
Molecular FormulaC20H15BrN2O4
Molecular Weight427.25 g/mol
Exact Mass426.02
IUPAC Namemethyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=N/NC(=O)c3ccccc3Br)o2)c1
InChIInChI=1S/C20H15BrN2O4/c1-26-20(25)14-6-4-5-13(11-14)18-10-9-15(27-18)12-22-23-19(24)16-7-2-3-8-17(16)21/h2-12H,1H3,(H,23,24)/b22-12+
InChIKeyMCQWHLYKBCGIHT-WSDLNYQXSA-N
XLogP4.26
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 54.26
H-Bond Donors ≤ 51
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'}

Analyze methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[5-[(Z)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6006584
methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 98089013
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875
ethyl 3-[5-[[(2-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3598740
2-bromo-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]benzamide
CID 41300906
2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 17245307
2-bromo-N-[(E)-(5-ethylfuran-2-yl)methylideneamino]benzamide
CID 17245391
2-bromo-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]benzamide
CID 41339727
3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3385327
2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 56697492
propan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126170880
propan-2-yl 3-[5-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126181380

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate (CID 17245292) is methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(/C=N/NC(=O)c3ccccc3Br)o2)c1.
What is the InChIKey of methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is MCQWHLYKBCGIHT-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H15BrN2O4/c1-26-20(25)14-6-4-5-13(11-14)18-10-9-15(27-18)12-22-23-19(24)16-7-2-3-8-17(16)21/h2-12H,1H3,(H,23,24)/b22-12+.
What are the key properties of methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 427.25 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 17245292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).