4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate

C17H13N2O3- — CID 7030217

IUPAC4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate
SMILESO=C([O-])C=CC(=O)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14N2O3/c20-15(11-12-16(21)22)18-19-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H,(H,18,20)(H,21,22)/p-1
InChIKeyAACSXNDMQHZLAL-UHFFFAOYSA-M
MW293.30 g/mol
LogP0.86
Rot. Bonds5

About 4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate

4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate (PubChem CID 7030217) has the molecular formula C17H13N2O3- and a molecular weight of 293.30 g/mol. Its IUPAC name is 4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate
PubChem CID7030217
Molecular FormulaC17H13N2O3-
Molecular Weight293.30 g/mol
Exact Mass293.09
IUPAC Name4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate
SMILESO=C([O-])C=CC(=O)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14N2O3/c20-15(11-12-16(21)22)18-19-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H,(H,18,20)(H,21,22)/p-1
InChIKeyAACSXNDMQHZLAL-UHFFFAOYSA-M
XLogP0.86
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.86
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate?
The IUPAC name of 4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate (CID 7030217) is 4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate.
What is the SMILES notation for 4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate?
The canonical SMILES for 4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate is O=C([O-])C=CC(=O)NN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate?
The InChIKey is AACSXNDMQHZLAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14N2O3/c20-15(11-12-16(21)22)18-19-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H,(H,18,20)(H,21,22)/p-1.
What are the key properties of 4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate?
4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate has a molecular weight of 293.30 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate is sourced from PubChem (CID 7030217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).