[2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate

C32H23BrN2O5 — CID 126013242

IUPAC[2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccccc1/C=C/C(=O)Oc1ccccc1/C=N/NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C32H23BrN2O5/c33-27-18-15-25(16-19-27)32(38)35-34-22-26-11-5-7-13-29(26)40-31(37)21-17-24-10-4-6-12-28(24)39-30(36)20-14-23-8-2-1-3-9-23/h1-22H,(H,35,38)/b20-14+,21-17+,34-22+
InChIKeyQKNOHBNLIFETJG-VQDGDVBUSA-N
MW595.45 g/mol
LogP6.45
Rot. Bonds9

About [2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate

[2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126013242) has the molecular formula C32H23BrN2O5 and a molecular weight of 595.45 g/mol. Its IUPAC name is [2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID126013242
Molecular FormulaC32H23BrN2O5
Molecular Weight595.45 g/mol
Exact Mass594.08
IUPAC Name[2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccccc1/C=C/C(=O)Oc1ccccc1/C=N/NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C32H23BrN2O5/c33-27-18-15-25(16-19-27)32(38)35-34-22-26-11-5-7-13-29(26)40-31(37)21-17-24-10-4-6-12-28(24)39-30(36)20-14-23-8-2-1-3-9-23/h1-22H,(H,35,38)/b20-14+,21-17+,34-22+
InChIKeyQKNOHBNLIFETJG-VQDGDVBUSA-N
XLogP6.45
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.45
LogP ≤ 56.45
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'}

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Related Compounds

[2-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126004508
[4-bromo-2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6074258
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126232415
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6073791
[4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4251218
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 3278536
[2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126027133
[4-bromo-2-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4232502
4-bromo-N-[(Z)-(2-methoxyphenyl)methylideneamino]benzamide
CID 5404678
[4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126232860
[2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate
CID 3864281
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate
CID 126224166

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate (CID 126013242) is [2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1ccccc1/C=C/C(=O)Oc1ccccc1/C=N/NC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is QKNOHBNLIFETJG-VQDGDVBUSA-N. The full InChI is InChI=1S/C32H23BrN2O5/c33-27-18-15-25(16-19-27)32(38)35-34-22-26-11-5-7-13-29(26)40-31(37)21-17-24-10-4-6-12-28(24)39-30(36)20-14-23-8-2-1-3-9-23/h1-22H,(H,35,38)/b20-14+,21-17+,34-22+.
What are the key properties of [2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?
[2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 595.45 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126013242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).