(Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoic acid

C17H14N2O3 — CID 2246605

IUPAC(Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=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)/b12-11-
InChIKeyAACSXNDMQHZLAL-QXMHVHEDSA-N
MW294.31 g/mol
LogP2.20
Rot. Bonds5

About (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoic acid

(Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoic acid (PubChem CID 2246605) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoic acid
PubChem CID2246605
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name(Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=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)/b12-11-
InChIKeyAACSXNDMQHZLAL-QXMHVHEDSA-N
XLogP2.20
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoic acid (CID 2246605) is (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)NN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoic acid?
The InChIKey is AACSXNDMQHZLAL-QXMHVHEDSA-N. 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)/b12-11-.
What are the key properties of (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoic acid?
(Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 2246605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).