2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid

C13H15BrO3 — CID 84816122

IUPAC2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid
SMILESCOc1cc(C2(CC(=O)O)CC2)cc(Br)c1C
InChIInChI=1S/C13H15BrO3/c1-8-10(14)5-9(6-11(8)17-2)13(3-4-13)7-12(15)16/h5-6H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyCXCNVIPCHLYNKW-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.27
Rot. Bonds4

About 2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid

2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid (PubChem CID 84816122) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid
PubChem CID84816122
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid
SMILESCOc1cc(C2(CC(=O)O)CC2)cc(Br)c1C
InChIInChI=1S/C13H15BrO3/c1-8-10(14)5-9(6-11(8)17-2)13(3-4-13)7-12(15)16/h5-6H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyCXCNVIPCHLYNKW-UHFFFAOYSA-N
XLogP3.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3-bromo-5-hydroxy-4-methylphenyl)cyclopropyl]acetic acid
CID 84813246
2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid
CID 117487851
2-[1-(4-bromo-3-methylphenyl)cyclopropyl]acetic acid
CID 84808527
2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117384277
2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid
CID 117449771
2-[1-[4-methoxy-3,5-di(propan-2-yl)phenyl]cyclopropyl]acetic acid
CID 117469305
2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid
CID 117107700
2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid
CID 84816126
2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid
CID 117495961
2-[1-(4-bromo-2-methoxy-3,5-dimethylphenyl)cyclopropyl]acetic acid
CID 117498243
2-[1-(2,3,4-trimethoxyphenyl)cyclopropyl]acetic acid
CID 115003452
2-[1-(4-cyclopentyloxy-3-methoxyphenyl)cyclopropyl]acetic acid
CID 117469213

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid (CID 84816122) is 2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid is COc1cc(C2(CC(=O)O)CC2)cc(Br)c1C.
What is the InChIKey of 2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid?
The InChIKey is CXCNVIPCHLYNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-8-10(14)5-9(6-11(8)17-2)13(3-4-13)7-12(15)16/h5-6H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid?
2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid has a molecular weight of 299.16 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 84816122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).