3-[5-bromo-2-(methoxymethyl)phenyl]-3-cyclopropylpropanoic acid

C14H17BrO3 — CID 117498265

IUPAC3-[5-bromo-2-(methoxymethyl)phenyl]-3-cyclopropylpropanoic acid
SMILESCOCc1ccc(Br)cc1C(CC(=O)O)C1CC1
InChIInChI=1S/C14H17BrO3/c1-18-8-10-4-5-11(15)6-12(10)13(7-14(16)17)9-2-3-9/h4-6,9,13H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyKKJLGPUKTRGMOX-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.56
Rot. Bonds6

About 3-[5-bromo-2-(methoxymethyl)phenyl]-3-cyclopropylpropanoic acid

3-[5-bromo-2-(methoxymethyl)phenyl]-3-cyclopropylpropanoic acid (PubChem CID 117498265) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-[5-bromo-2-(methoxymethyl)phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[5-bromo-2-(methoxymethyl)phenyl]-3-cyclopropylpropanoic acid
PubChem CID117498265
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name3-[5-bromo-2-(methoxymethyl)phenyl]-3-cyclopropylpropanoic acid
SMILESCOCc1ccc(Br)cc1C(CC(=O)O)C1CC1
InChIInChI=1S/C14H17BrO3/c1-18-8-10-4-5-11(15)6-12(10)13(7-14(16)17)9-2-3-9/h4-6,9,13H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyKKJLGPUKTRGMOX-UHFFFAOYSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(methoxymethyl)phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[5-bromo-2-(methoxymethyl)phenyl]-3-cyclopropylpropanoic acid (CID 117498265) is 3-[5-bromo-2-(methoxymethyl)phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[5-bromo-2-(methoxymethyl)phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[5-bromo-2-(methoxymethyl)phenyl]-3-cyclopropylpropanoic acid is COCc1ccc(Br)cc1C(CC(=O)O)C1CC1.
What is the InChIKey of 3-[5-bromo-2-(methoxymethyl)phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is KKJLGPUKTRGMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-18-8-10-4-5-11(15)6-12(10)13(7-14(16)17)9-2-3-9/h4-6,9,13H,2-3,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[5-bromo-2-(methoxymethyl)phenyl]-3-cyclopropylpropanoic acid?
3-[5-bromo-2-(methoxymethyl)phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 313.19 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(methoxymethyl)phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117498265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).