(2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one

C18H15BrO3 — CID 2697166

IUPAC(2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one
SMILESCOc1cc(Br)c(/C=C2\Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C18H15BrO3/c1-21-16-9-12(15(19)10-17(16)22-2)8-13-7-11-5-3-4-6-14(11)18(13)20/h3-6,8-10H,7H2,1-2H3/b13-8+
InChIKeyHWZZADVQKQYNOB-MDWZMJQESA-N
MW359.22 g/mol
LogP4.29
Rot. Bonds3

About (2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one

(2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one (PubChem CID 2697166) has the molecular formula C18H15BrO3 and a molecular weight of 359.22 g/mol. Its IUPAC name is (2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one
PubChem CID2697166
Molecular FormulaC18H15BrO3
Molecular Weight359.22 g/mol
Exact Mass358.02
IUPAC Name(2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one
SMILESCOc1cc(Br)c(/C=C2\Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C18H15BrO3/c1-21-16-9-12(15(19)10-17(16)22-2)8-13-7-11-5-3-4-6-14(11)18(13)20/h3-6,8-10H,7H2,1-2H3/b13-8+
InChIKeyHWZZADVQKQYNOB-MDWZMJQESA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one (CID 2697166) is (2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one is COc1cc(Br)c(/C=C2\Cc3ccccc3C2=O)cc1OC.
What is the InChIKey of (2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one?
The InChIKey is HWZZADVQKQYNOB-MDWZMJQESA-N. The full InChI is InChI=1S/C18H15BrO3/c1-21-16-9-12(15(19)10-17(16)22-2)8-13-7-11-5-3-4-6-14(11)18(13)20/h3-6,8-10H,7H2,1-2H3/b13-8+.
What are the key properties of (2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one?
(2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one has a molecular weight of 359.22 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 2697166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).