(2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one

C18H16O — CID 2697157

IUPAC(2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one
SMILESCCc1ccc(/C=C2/Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H16O/c1-2-13-7-9-14(10-8-13)11-16-12-15-5-3-4-6-17(15)18(16)19/h3-11H,2,12H2,1H3/b16-11-
InChIKeyQGYSZIZHGIBHRJ-WJDWOHSUSA-N
MW248.32 g/mol
LogP4.07
Rot. Bonds2

About (2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one

(2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one (PubChem CID 2697157) has the molecular formula C18H16O and a molecular weight of 248.32 g/mol. Its IUPAC name is (2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one
PubChem CID2697157
Molecular FormulaC18H16O
Molecular Weight248.32 g/mol
Exact Mass248.12
IUPAC Name(2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one
SMILESCCc1ccc(/C=C2/Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H16O/c1-2-13-7-9-14(10-8-13)11-16-12-15-5-3-4-6-17(15)18(16)19/h3-11H,2,12H2,1H3/b16-11-
InChIKeyQGYSZIZHGIBHRJ-WJDWOHSUSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 54.07
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 (2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one (CID 2697157) is (2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one is CCc1ccc(/C=C2/Cc3ccccc3C2=O)cc1.
What is the InChIKey of (2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one?
The InChIKey is QGYSZIZHGIBHRJ-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H16O/c1-2-13-7-9-14(10-8-13)11-16-12-15-5-3-4-6-17(15)18(16)19/h3-11H,2,12H2,1H3/b16-11-.
What are the key properties of (2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one?
(2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one has a molecular weight of 248.32 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 2697157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).