2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]butanoic acid

C13H13BrO4 — CID 70243642

IUPAC2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]butanoic acid
SMILESCCC(Oc1ccc2c(c1)CC(Br)C2=O)C(=O)O
InChIInChI=1S/C13H13BrO4/c1-2-11(13(16)17)18-8-3-4-9-7(5-8)6-10(14)12(9)15/h3-5,10-11H,2,6H2,1H3,(H,16,17)
InChIKeyVYEXCNAWCGWFJR-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.43
Rot. Bonds4

About 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]butanoic acid

2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]butanoic acid (PubChem CID 70243642) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]butanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]butanoic acid
PubChem CID70243642
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Name2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]butanoic acid
SMILESCCC(Oc1ccc2c(c1)CC(Br)C2=O)C(=O)O
InChIInChI=1S/C13H13BrO4/c1-2-11(13(16)17)18-8-3-4-9-7(5-8)6-10(14)12(9)15/h3-5,10-11H,2,6H2,1H3,(H,16,17)
InChIKeyVYEXCNAWCGWFJR-UHFFFAOYSA-N
XLogP2.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate
CID 18471042
2-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]butanoic acid
CID 70243662
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
2-(4-bromo-3-methylphenoxy)butanoic acid
CID 54792675
(2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one
CID 177205826
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
2-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 43808807
(2R)-2-bromo-5-fluoro-2,3-dihydroinden-1-one
CID 86313607
(2R)-2-(3,5-dimethylphenoxy)butanoic acid
CID 7016341
(2R)-2-bromo-5-chloro-2,3-dihydroinden-1-one
CID 177207093
2-[4-(1-hydroxyethyl)phenoxy]butanoic acid
CID 64661160
2-[4-(4-hydroxyphenyl)phenoxy]butanoic acid
CID 69203842

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]butanoic acid?
The IUPAC name of 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]butanoic acid (CID 70243642) is 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]butanoic acid.
What is the SMILES notation for 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]butanoic acid?
The canonical SMILES for 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]butanoic acid is CCC(Oc1ccc2c(c1)CC(Br)C2=O)C(=O)O.
What is the InChIKey of 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]butanoic acid?
The InChIKey is VYEXCNAWCGWFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c1-2-11(13(16)17)18-8-3-4-9-7(5-8)6-10(14)12(9)15/h3-5,10-11H,2,6H2,1H3,(H,16,17).
What are the key properties of 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]butanoic acid?
2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]butanoic acid has a molecular weight of 313.15 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]butanoic acid is sourced from PubChem (CID 70243642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).