(2E)-2-[(4-bromophenyl)methylidene]-3,3-dimethylinden-1-one

C18H15BrO — CID 118100348

IUPAC(2E)-2-[(4-bromophenyl)methylidene]-3,3-dimethylinden-1-one
SMILESCC1(C)/C(=C\c2ccc(Br)cc2)C(=O)c2ccccc21
InChIInChI=1S/C18H15BrO/c1-18(2)15-6-4-3-5-14(15)17(20)16(18)11-12-7-9-13(19)10-8-12/h3-11H,1-2H3/b16-11-
InChIKeyUNERIQZOGDFVAE-WJDWOHSUSA-N
MW327.22 g/mol
LogP5.01
Rot. Bonds1

About (2E)-2-[(4-bromophenyl)methylidene]-3,3-dimethylinden-1-one

(2E)-2-[(4-bromophenyl)methylidene]-3,3-dimethylinden-1-one (PubChem CID 118100348) has the molecular formula C18H15BrO and a molecular weight of 327.22 g/mol. Its IUPAC name is (2E)-2-[(4-bromophenyl)methylidene]-3,3-dimethylinden-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-bromophenyl)methylidene]-3,3-dimethylinden-1-one
PubChem CID118100348
Molecular FormulaC18H15BrO
Molecular Weight327.22 g/mol
Exact Mass326.03
IUPAC Name(2E)-2-[(4-bromophenyl)methylidene]-3,3-dimethylinden-1-one
SMILESCC1(C)/C(=C\c2ccc(Br)cc2)C(=O)c2ccccc21
InChIInChI=1S/C18H15BrO/c1-18(2)15-6-4-3-5-14(15)17(20)16(18)11-12-7-9-13(19)10-8-12/h3-11H,1-2H3/b16-11-
InChIKeyUNERIQZOGDFVAE-WJDWOHSUSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.22
LogP ≤ 55.01
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-bromophenyl)methylidene]-3,3-dimethylinden-1-one?
The IUPAC name of (2E)-2-[(4-bromophenyl)methylidene]-3,3-dimethylinden-1-one (CID 118100348) is (2E)-2-[(4-bromophenyl)methylidene]-3,3-dimethylinden-1-one.
What is the SMILES notation for (2E)-2-[(4-bromophenyl)methylidene]-3,3-dimethylinden-1-one?
The canonical SMILES for (2E)-2-[(4-bromophenyl)methylidene]-3,3-dimethylinden-1-one is CC1(C)/C(=C\c2ccc(Br)cc2)C(=O)c2ccccc21.
What is the InChIKey of (2E)-2-[(4-bromophenyl)methylidene]-3,3-dimethylinden-1-one?
The InChIKey is UNERIQZOGDFVAE-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H15BrO/c1-18(2)15-6-4-3-5-14(15)17(20)16(18)11-12-7-9-13(19)10-8-12/h3-11H,1-2H3/b16-11-.
What are the key properties of (2E)-2-[(4-bromophenyl)methylidene]-3,3-dimethylinden-1-one?
(2E)-2-[(4-bromophenyl)methylidene]-3,3-dimethylinden-1-one has a molecular weight of 327.22 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-bromophenyl)methylidene]-3,3-dimethylinden-1-one is sourced from PubChem (CID 118100348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).