2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione

C17H13BrO3 — CID 71217262

IUPAC2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1CCOc1cccc(Br)c1
InChIInChI=1S/C17H13BrO3/c18-11-4-3-5-12(10-11)21-9-8-15-16(19)13-6-1-2-7-14(13)17(15)20/h1-7,10,15H,8-9H2
InChIKeyJNNLCPYGJSTLJS-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.91
Rot. Bonds4

About 2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione

2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione (PubChem CID 71217262) has the molecular formula C17H13BrO3 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione
PubChem CID71217262
Molecular FormulaC17H13BrO3
Molecular Weight345.19 g/mol
Exact Mass344.00
IUPAC Name2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1CCOc1cccc(Br)c1
InChIInChI=1S/C17H13BrO3/c18-11-4-3-5-12(10-11)21-9-8-15-16(19)13-6-1-2-7-14(13)17(15)20/h1-7,10,15H,8-9H2
InChIKeyJNNLCPYGJSTLJS-UHFFFAOYSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane
CID 91468658
2-[2-(3-bromophenoxy)ethyl]-4-propylcyclohexan-1-one
CID 63399217
1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane
CID 63459314
N-[2-(3-bromophenoxy)ethoxy]fluoren-9-imine
CID 2111284
3-[2-(3-bromophenoxy)ethyl]-1-methylazetidine
CID 84712644
3-(3-bromophenoxy)propane-1-thiol
CID 79019350
1-[2-(3-bromophenoxy)ethyl]pyrrole-2,5-dione
CID 82124588
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
3-[2-(3-bromophenoxy)ethyl]oxan-4-ol
CID 106471299
2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 113336045
2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596880

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione?
The IUPAC name of 2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione (CID 71217262) is 2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione is O=C1c2ccccc2C(=O)C1CCOc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione?
The InChIKey is JNNLCPYGJSTLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO3/c18-11-4-3-5-12(10-11)21-9-8-15-16(19)13-6-1-2-7-14(13)17(15)20/h1-7,10,15H,8-9H2.
What are the key properties of 2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione?
2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione has a molecular weight of 345.19 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione is sourced from PubChem (CID 71217262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).