[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

C23H17BrN2O3 — CID 6087845

IUPAC[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc(/C=N\NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C23H17BrN2O3/c24-21-9-5-4-8-20(21)23(28)26-25-16-18-10-13-19(14-11-18)29-22(27)15-12-17-6-2-1-3-7-17/h1-16H,(H,26,28)/b15-12+,25-16-
InChIKeyLQMJLIZCTQUWCU-YQQIJQLDSA-N
MW449.30 g/mol
LogP4.83
Rot. Bonds6

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

[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 6087845) has the molecular formula C23H17BrN2O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID6087845
Molecular FormulaC23H17BrN2O3
Molecular Weight449.30 g/mol
Exact Mass448.04
IUPAC Name[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc(/C=N\NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C23H17BrN2O3/c24-21-9-5-4-8-20(21)23(28)26-25-16-18-10-13-19(14-11-18)29-22(27)15-12-17-6-2-1-3-7-17/h1-16H,(H,26,28)/b15-12+,25-16-
InChIKeyLQMJLIZCTQUWCU-YQQIJQLDSA-N
XLogP4.83
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.83
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-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6123495
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3766798
[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 75087729
[4-[[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5233462
[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 41339724
[4-[(Z)-[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6115360
[4-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6048328
[4-[(Z)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6104350
2-bromo-N-[(3-hydroxyphenyl)methylideneamino]benzamide
CID 2690759
[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 41002091
[4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6005273

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (CID 6087845) is [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1ccc(/C=N\NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is LQMJLIZCTQUWCU-YQQIJQLDSA-N. The full InChI is InChI=1S/C23H17BrN2O3/c24-21-9-5-4-8-20(21)23(28)26-25-16-18-10-13-19(14-11-18)29-22(27)15-12-17-6-2-1-3-7-17/h1-16H,(H,26,28)/b15-12+,25-16-.
What are the key properties of [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 449.30 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6087845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).