2-[3-bromo-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid

C14H17BrO3 — CID 117498299

IUPAC2-[3-bromo-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
SMILESCc1cc(Br)c(OCC2CC2)c(C(C)C(=O)O)c1
InChIInChI=1S/C14H17BrO3/c1-8-5-11(9(2)14(16)17)13(12(15)6-8)18-7-10-3-4-10/h5-6,9-10H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyKLSFOFOGETVMNE-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.73
Rot. Bonds5

About 2-[3-bromo-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid

2-[3-bromo-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid (PubChem CID 117498299) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-[3-bromo-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-bromo-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
PubChem CID117498299
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name2-[3-bromo-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
SMILESCc1cc(Br)c(OCC2CC2)c(C(C)C(=O)O)c1
InChIInChI=1S/C14H17BrO3/c1-8-5-11(9(2)14(16)17)13(12(15)6-8)18-7-10-3-4-10/h5-6,9-10H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyKLSFOFOGETVMNE-UHFFFAOYSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
CID 117340664
2-[3-chloro-2-(cyclopropylmethoxy)phenyl]propanoic acid
CID 117390072
2-(3-bromo-2-hydroxy-5-methylphenyl)propanoic acid
CID 83901747
2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid
CID 117373340
2-[2-(cyclopropylmethoxy)-5-methylphenyl]-2-hydroxyacetic acid
CID 117344706
2-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]propanoic acid
CID 117458340
2-[4-bromo-6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
CID 163238149
3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
CID 117376384
2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one
CID 150261941
1-[3-chloro-2-(cyclopropylmethoxy)-5-methylphenyl]ethanone
CID 84700906
2-(3-bromo-2-cyclopropyloxy-5-methylphenyl)propan-1-ol
CID 117459038
2-[2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetic acid
CID 117379136

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid?
The IUPAC name of 2-[3-bromo-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid (CID 117498299) is 2-[3-bromo-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid.
What is the SMILES notation for 2-[3-bromo-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid?
The canonical SMILES for 2-[3-bromo-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid is Cc1cc(Br)c(OCC2CC2)c(C(C)C(=O)O)c1.
What is the InChIKey of 2-[3-bromo-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid?
The InChIKey is KLSFOFOGETVMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-8-5-11(9(2)14(16)17)13(12(15)6-8)18-7-10-3-4-10/h5-6,9-10H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-bromo-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid?
2-[3-bromo-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid has a molecular weight of 313.19 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid is sourced from PubChem (CID 117498299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).