(2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one

C17H14O — CID 7064605

IUPAC(2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
SMILESCc1ccc(/C=C2\Cc3ccccc3C2=O)cc1
InChIInChI=1S/C17H14O/c1-12-6-8-13(9-7-12)10-15-11-14-4-2-3-5-16(14)17(15)18/h2-10H,11H2,1H3/b15-10+
InChIKeyWLZONYIZJHARTN-XNTDXEJSSA-N
MW234.30 g/mol
LogP3.82
Rot. Bonds1

About (2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one

(2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one (PubChem CID 7064605) has the molecular formula C17H14O and a molecular weight of 234.30 g/mol. Its IUPAC name is (2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
PubChem CID7064605
Molecular FormulaC17H14O
Molecular Weight234.30 g/mol
Exact Mass234.10
IUPAC Name(2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
SMILESCc1ccc(/C=C2\Cc3ccccc3C2=O)cc1
InChIInChI=1S/C17H14O/c1-12-6-8-13(9-7-12)10-15-11-14-4-2-3-5-16(14)17(15)18/h2-10H,11H2,1H3/b15-10+
InChIKeyWLZONYIZJHARTN-XNTDXEJSSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one (CID 7064605) is (2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one is Cc1ccc(/C=C2\Cc3ccccc3C2=O)cc1.
What is the InChIKey of (2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one?
The InChIKey is WLZONYIZJHARTN-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H14O/c1-12-6-8-13(9-7-12)10-15-11-14-4-2-3-5-16(14)17(15)18/h2-10H,11H2,1H3/b15-10+.
What are the key properties of (2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one?
(2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one has a molecular weight of 234.30 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 7064605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).