(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one

C17H13BrO2 — CID 2442669

IUPAC(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one
SMILESCOc1ccc(Br)cc1/C=C1\Cc2ccccc2C1=O
InChIInChI=1S/C17H13BrO2/c1-20-16-7-6-14(18)10-12(16)9-13-8-11-4-2-3-5-15(11)17(13)19/h2-7,9-10H,8H2,1H3/b13-9+
InChIKeyUHWAEMPLKXEYFL-UKTHLTGXSA-N
MW329.19 g/mol
LogP4.28
Rot. Bonds2

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

(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one (PubChem CID 2442669) has the molecular formula C17H13BrO2 and a molecular weight of 329.19 g/mol. Its IUPAC name is (2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one
PubChem CID2442669
Molecular FormulaC17H13BrO2
Molecular Weight329.19 g/mol
Exact Mass328.01
IUPAC Name(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one
SMILESCOc1ccc(Br)cc1/C=C1\Cc2ccccc2C1=O
InChIInChI=1S/C17H13BrO2/c1-20-16-7-6-14(18)10-12(16)9-13-8-11-4-2-3-5-15(11)17(13)19/h2-7,9-10H,8H2,1H3/b13-9+
InChIKeyUHWAEMPLKXEYFL-UKTHLTGXSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one (CID 2442669) is (2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one is COc1ccc(Br)cc1/C=C1\Cc2ccccc2C1=O.
What is the InChIKey of (2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one?
The InChIKey is UHWAEMPLKXEYFL-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H13BrO2/c1-20-16-7-6-14(18)10-12(16)9-13-8-11-4-2-3-5-15(11)17(13)19/h2-7,9-10H,8H2,1H3/b13-9+.
What are the key properties of (2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one?
(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one has a molecular weight of 329.19 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 2442669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).