2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid

C14H15BrO3 — CID 117495961

IUPAC2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid
SMILESCC1Cc2cc(C3(CC(=O)O)CC3)cc(Br)c2O1
InChIInChI=1S/C14H15BrO3/c1-8-4-9-5-10(6-11(15)13(9)18-8)14(2-3-14)7-12(16)17/h5-6,8H,2-4,7H2,1H3,(H,16,17)
InChIKeyAOQSUGMITBAQOI-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.28
Rot. Bonds3

About 2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid

2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid (PubChem CID 117495961) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid
PubChem CID117495961
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Name2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid
SMILESCC1Cc2cc(C3(CC(=O)O)CC3)cc(Br)c2O1
InChIInChI=1S/C14H15BrO3/c1-8-4-9-5-10(6-11(15)13(9)18-8)14(2-3-14)7-12(16)17/h5-6,8H,2-4,7H2,1H3,(H,16,17)
InChIKeyAOQSUGMITBAQOI-UHFFFAOYSA-N
XLogP3.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 84813255
2-[1-(3-bromo-5-hydroxy-4-methylphenyl)cyclopropyl]acetic acid
CID 84813246
2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid
CID 84816122
2-[1-(4-bromo-3-methylphenyl)cyclopropyl]acetic acid
CID 84808527
2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid
CID 84813903
(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl) formate
CID 167236076
7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 83903921
2-[1-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)cyclopropyl]acetic acid
CID 117374320
4-[(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidine
CID 117495209
2-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-2-amine
CID 84809035
3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117498259
3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine
CID 117477291

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid (CID 117495961) is 2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid is CC1Cc2cc(C3(CC(=O)O)CC3)cc(Br)c2O1.
What is the InChIKey of 2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid?
The InChIKey is AOQSUGMITBAQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3/c1-8-4-9-5-10(6-11(15)13(9)18-8)14(2-3-14)7-12(16)17/h5-6,8H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid?
2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid has a molecular weight of 311.18 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 117495961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).