[4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate

C24H19BrN2O3 — CID 4251218

IUPAC[4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
SMILESCc1cccc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)C=Cc2ccccc2)c1
InChIInChI=1S/C24H19BrN2O3/c1-17-6-5-9-19(14-17)24(29)27-26-16-20-15-21(25)11-12-22(20)30-23(28)13-10-18-7-3-2-4-8-18/h2-16H,1H3,(H,27,29)
InChIKeyXXIPYJMRYOMKSF-UHFFFAOYSA-N
MW463.33 g/mol
LogP5.14
Rot. Bonds6

About [4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate

[4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate (PubChem CID 4251218) has the molecular formula C24H19BrN2O3 and a molecular weight of 463.33 g/mol. Its IUPAC name is [4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
PubChem CID4251218
Molecular FormulaC24H19BrN2O3
Molecular Weight463.33 g/mol
Exact Mass462.06
IUPAC Name[4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
SMILESCc1cccc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)C=Cc2ccccc2)c1
InChIInChI=1S/C24H19BrN2O3/c1-17-6-5-9-19(14-17)24(29)27-26-16-20-15-21(25)11-12-22(20)30-23(28)13-10-18-7-3-2-4-8-18/h2-16H,1H3,(H,27,29)
InChIKeyXXIPYJMRYOMKSF-UHFFFAOYSA-N
XLogP5.14
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.33
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6073791
[4-bromo-2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6074258
[4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126232860
[4-bromo-2-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4232502
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate
CID 126224166
[4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6173927
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126230573
[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-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 913575
[4-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6019115
[4-bromo-2-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3852868

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate (CID 4251218) is [4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate is Cc1cccc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)C=Cc2ccccc2)c1.
What is the InChIKey of [4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The InChIKey is XXIPYJMRYOMKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O3/c1-17-6-5-9-19(14-17)24(29)27-26-16-20-15-21(25)11-12-22(20)30-23(28)13-10-18-7-3-2-4-8-18/h2-16H,1H3,(H,27,29).
What are the key properties of [4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
[4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate has a molecular weight of 463.33 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 4251218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).