(2E)-2-[(3-fluoro-4-methylphenyl)methylidene]-5-methyl-3H-inden-1-one

C18H15FO — CID 138464931

IUPAC(2E)-2-[(3-fluoro-4-methylphenyl)methylidene]-5-methyl-3H-inden-1-one
SMILESCc1ccc2c(c1)C/C(=C\c1ccc(C)c(F)c1)C2=O
InChIInChI=1S/C18H15FO/c1-11-3-6-16-14(7-11)10-15(18(16)20)8-13-5-4-12(2)17(19)9-13/h3-9H,10H2,1-2H3/b15-8+
InChIKeyNQJREAYWSCCJLJ-OVCLIPMQSA-N
MW266.31 g/mol
LogP4.26
Rot. Bonds1

About (2E)-2-[(3-fluoro-4-methylphenyl)methylidene]-5-methyl-3H-inden-1-one

(2E)-2-[(3-fluoro-4-methylphenyl)methylidene]-5-methyl-3H-inden-1-one (PubChem CID 138464931) has the molecular formula C18H15FO and a molecular weight of 266.31 g/mol. Its IUPAC name is (2E)-2-[(3-fluoro-4-methylphenyl)methylidene]-5-methyl-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(3-fluoro-4-methylphenyl)methylidene]-5-methyl-3H-inden-1-one
PubChem CID138464931
Molecular FormulaC18H15FO
Molecular Weight266.31 g/mol
Exact Mass266.11
IUPAC Name(2E)-2-[(3-fluoro-4-methylphenyl)methylidene]-5-methyl-3H-inden-1-one
SMILESCc1ccc2c(c1)C/C(=C\c1ccc(C)c(F)c1)C2=O
InChIInChI=1S/C18H15FO/c1-11-3-6-16-14(7-11)10-15(18(16)20)8-13-5-4-12(2)17(19)9-13/h3-9H,10H2,1-2H3/b15-8+
InChIKeyNQJREAYWSCCJLJ-OVCLIPMQSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 54.26
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-[(3-fluoro-4-methylphenyl)methylidene]-5-methyl-3H-inden-1-one?
The IUPAC name of (2E)-2-[(3-fluoro-4-methylphenyl)methylidene]-5-methyl-3H-inden-1-one (CID 138464931) is (2E)-2-[(3-fluoro-4-methylphenyl)methylidene]-5-methyl-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(3-fluoro-4-methylphenyl)methylidene]-5-methyl-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(3-fluoro-4-methylphenyl)methylidene]-5-methyl-3H-inden-1-one is Cc1ccc2c(c1)C/C(=C\c1ccc(C)c(F)c1)C2=O.
What is the InChIKey of (2E)-2-[(3-fluoro-4-methylphenyl)methylidene]-5-methyl-3H-inden-1-one?
The InChIKey is NQJREAYWSCCJLJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H15FO/c1-11-3-6-16-14(7-11)10-15(18(16)20)8-13-5-4-12(2)17(19)9-13/h3-9H,10H2,1-2H3/b15-8+.
What are the key properties of (2E)-2-[(3-fluoro-4-methylphenyl)methylidene]-5-methyl-3H-inden-1-one?
(2E)-2-[(3-fluoro-4-methylphenyl)methylidene]-5-methyl-3H-inden-1-one has a molecular weight of 266.31 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-fluoro-4-methylphenyl)methylidene]-5-methyl-3H-inden-1-one is sourced from PubChem (CID 138464931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).