[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

C25H21BrN2O5 — CID 6073791

IUPAC[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1ccc(C(=O)N/N=C\c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc1OC
InChIInChI=1S/C25H21BrN2O5/c1-31-22-11-9-18(15-23(22)32-2)25(30)28-27-16-19-14-20(26)10-12-21(19)33-24(29)13-8-17-6-4-3-5-7-17/h3-16H,1-2H3,(H,28,30)/b13-8+,27-16-
InChIKeyBZMMOTAINKLBTE-NPUPLTGBSA-N
MW509.36 g/mol
LogP4.85
Rot. Bonds8

About [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 6073791) has the molecular formula C25H21BrN2O5 and a molecular weight of 509.36 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID6073791
Molecular FormulaC25H21BrN2O5
Molecular Weight509.36 g/mol
Exact Mass508.06
IUPAC Name[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1ccc(C(=O)N/N=C\c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc1OC
InChIInChI=1S/C25H21BrN2O5/c1-31-22-11-9-18(15-23(22)32-2)25(30)28-27-16-19-14-20(26)10-12-21(19)33-24(29)13-8-17-6-4-3-5-7-17/h3-16H,1-2H3,(H,28,30)/b13-8+,27-16-
InChIKeyBZMMOTAINKLBTE-NPUPLTGBSA-N
XLogP4.85
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.36
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate 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

[4-bromo-2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6074258
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate
CID 126224166
[4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4251218
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4598827
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 3278536
[4-bromo-2-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4232502
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3793767
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6036545
[4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6000864
[2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126013242
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 5008177
[4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126232860

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (CID 6073791) is [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is COc1ccc(C(=O)N/N=C\c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc1OC.
What is the InChIKey of [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is BZMMOTAINKLBTE-NPUPLTGBSA-N. The full InChI is InChI=1S/C25H21BrN2O5/c1-31-22-11-9-18(15-23(22)32-2)25(30)28-27-16-19-14-20(26)10-12-21(19)33-24(29)13-8-17-6-4-3-5-7-17/h3-16H,1-2H3,(H,28,30)/b13-8+,27-16-.
What are the key properties of [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 509.36 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6073791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).