(3E)-3-[(Z)-[(E)-but-2-enylidene]hydrazinylidene]-2-(2,2-diphenylacetyl)inden-1-one

C27H22N2O2 — CID 126455883

IUPAC(3E)-3-[(Z)-[(E)-but-2-enylidene]hydrazinylidene]-2-(2,2-diphenylacetyl)inden-1-one
SMILESC/C=C/C=N\N=C1\c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N2O2/c1-2-3-18-28-29-25-21-16-10-11-17-22(21)26(30)24(25)27(31)23(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h2-18,23-24H,1H3/b3-2+,28-18-,29-25-
InChIKeyHYQCUKOHQHEHJH-VIMAAWAISA-N
MW406.49 g/mol
LogP5.25
Rot. Bonds6

About (3E)-3-[(Z)-[(E)-but-2-enylidene]hydrazinylidene]-2-(2,2-diphenylacetyl)inden-1-one

(3E)-3-[(Z)-[(E)-but-2-enylidene]hydrazinylidene]-2-(2,2-diphenylacetyl)inden-1-one (PubChem CID 126455883) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (3E)-3-[(Z)-[(E)-but-2-enylidene]hydrazinylidene]-2-(2,2-diphenylacetyl)inden-1-one.

Molecular Properties

Compound Name(3E)-3-[(Z)-[(E)-but-2-enylidene]hydrazinylidene]-2-(2,2-diphenylacetyl)inden-1-one
PubChem CID126455883
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Name(3E)-3-[(Z)-[(E)-but-2-enylidene]hydrazinylidene]-2-(2,2-diphenylacetyl)inden-1-one
SMILESC/C=C/C=N\N=C1\c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N2O2/c1-2-3-18-28-29-25-21-16-10-11-17-22(21)26(30)24(25)27(31)23(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h2-18,23-24H,1H3/b3-2+,28-18-,29-25-
InChIKeyHYQCUKOHQHEHJH-VIMAAWAISA-N
XLogP5.25
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_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 (3E)-3-[(Z)-[(E)-but-2-enylidene]hydrazinylidene]-2-(2,2-diphenylacetyl)inden-1-one?
The IUPAC name of (3E)-3-[(Z)-[(E)-but-2-enylidene]hydrazinylidene]-2-(2,2-diphenylacetyl)inden-1-one (CID 126455883) is (3E)-3-[(Z)-[(E)-but-2-enylidene]hydrazinylidene]-2-(2,2-diphenylacetyl)inden-1-one.
What is the SMILES notation for (3E)-3-[(Z)-[(E)-but-2-enylidene]hydrazinylidene]-2-(2,2-diphenylacetyl)inden-1-one?
The canonical SMILES for (3E)-3-[(Z)-[(E)-but-2-enylidene]hydrazinylidene]-2-(2,2-diphenylacetyl)inden-1-one is C/C=C/C=N\N=C1\c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3E)-3-[(Z)-[(E)-but-2-enylidene]hydrazinylidene]-2-(2,2-diphenylacetyl)inden-1-one?
The InChIKey is HYQCUKOHQHEHJH-VIMAAWAISA-N. The full InChI is InChI=1S/C27H22N2O2/c1-2-3-18-28-29-25-21-16-10-11-17-22(21)26(30)24(25)27(31)23(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h2-18,23-24H,1H3/b3-2+,28-18-,29-25-.
What are the key properties of (3E)-3-[(Z)-[(E)-but-2-enylidene]hydrazinylidene]-2-(2,2-diphenylacetyl)inden-1-one?
(3E)-3-[(Z)-[(E)-but-2-enylidene]hydrazinylidene]-2-(2,2-diphenylacetyl)inden-1-one has a molecular weight of 406.49 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(Z)-[(E)-but-2-enylidene]hydrazinylidene]-2-(2,2-diphenylacetyl)inden-1-one is sourced from PubChem (CID 126455883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).