5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid

C15H19BrO3 — CID 104541947

IUPAC5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid
SMILESCC(C)(CCc1cc(Br)cc2c1OCC2)CC(=O)O
InChIInChI=1S/C15H19BrO3/c1-15(2,9-13(17)18)5-3-10-7-12(16)8-11-4-6-19-14(10)11/h7-8H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyHCRMTNFJBFBRGX-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.82
Rot. Bonds5

About 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid

5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid (PubChem CID 104541947) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid
PubChem CID104541947
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Name5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid
SMILESCC(C)(CCc1cc(Br)cc2c1OCC2)CC(=O)O
InChIInChI=1S/C15H19BrO3/c1-15(2,9-13(17)18)5-3-10-7-12(16)8-11-4-6-19-14(10)11/h7-8H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyHCRMTNFJBFBRGX-UHFFFAOYSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917
2-(6-bromo-3,4-dihydro-2H-chromen-8-yl)acetic acid
CID 83903491
N-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethyl]-2-methylpropan-2-amine
CID 113403564
(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide
CID 104702531
2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide
CID 104702554
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid
CID 102823323
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one
CID 116747601
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide
CID 104702546
5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid
CID 104703042
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol
CID 103449362
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutanamide
CID 104702736
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide
CID 104702479

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid?
The IUPAC name of 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid (CID 104541947) is 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid.
What is the SMILES notation for 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid?
The canonical SMILES for 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid is CC(C)(CCc1cc(Br)cc2c1OCC2)CC(=O)O.
What is the InChIKey of 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid?
The InChIKey is HCRMTNFJBFBRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-15(2,9-13(17)18)5-3-10-7-12(16)8-11-4-6-19-14(10)11/h7-8H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid?
5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid has a molecular weight of 327.22 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid is sourced from PubChem (CID 104541947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).