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

C17H13N2NaO3 — CID 23684883

IUPACsodium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=O)NN=C(c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C17H14N2O3.Na/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);/q;+1/p-1/b12-11-;
InChIKeyJXFJJWXROBWINA-AFEZEDKISA-M
MW316.29 g/mol
LogP-2.13
Rot. Bonds5

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

sodium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate (PubChem CID 23684883) has the molecular formula C17H13N2NaO3 and a molecular weight of 316.29 g/mol. Its IUPAC name is sodium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate
PubChem CID23684883
Molecular FormulaC17H13N2NaO3
Molecular Weight316.29 g/mol
Exact Mass316.08
IUPAC Namesodium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=O)NN=C(c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C17H14N2O3.Na/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);/q;+1/p-1/b12-11-;
InChIKeyJXFJJWXROBWINA-AFEZEDKISA-M
XLogP-2.13
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 5-2.13
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 sodium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate?
The IUPAC name of sodium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate (CID 23684883) is sodium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate.
What is the SMILES notation for sodium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate?
The canonical SMILES for sodium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate is O=C([O-])/C=C\C(=O)NN=C(c1ccccc1)c1ccccc1.[Na+].
What is the InChIKey of sodium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate?
The InChIKey is JXFJJWXROBWINA-AFEZEDKISA-M. The full InChI is InChI=1S/C17H14N2O3.Na/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);/q;+1/p-1/b12-11-;.
What are the key properties of sodium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate?
sodium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate has a molecular weight of 316.29 g/mol, XLogP of -2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate is sourced from PubChem (CID 23684883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).