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

C14H17BrO3 — CID 117498243

IUPAC2-[1-(4-bromo-2-methoxy-3,5-dimethylphenyl)cyclopropyl]acetic acid
SMILESCOc1c(C2(CC(=O)O)CC2)cc(C)c(Br)c1C
InChIInChI=1S/C14H17BrO3/c1-8-6-10(13(18-3)9(2)12(8)15)14(4-5-14)7-11(16)17/h6H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyNRWMTFNDPNSLFO-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.58
Rot. Bonds4

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

2-[1-(4-bromo-2-methoxy-3,5-dimethylphenyl)cyclopropyl]acetic acid (PubChem CID 117498243) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-methoxy-3,5-dimethylphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-2-methoxy-3,5-dimethylphenyl)cyclopropyl]acetic acid
PubChem CID117498243
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name2-[1-(4-bromo-2-methoxy-3,5-dimethylphenyl)cyclopropyl]acetic acid
SMILESCOc1c(C2(CC(=O)O)CC2)cc(C)c(Br)c1C
InChIInChI=1S/C14H17BrO3/c1-8-6-10(13(18-3)9(2)12(8)15)14(4-5-14)7-11(16)17/h6H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyNRWMTFNDPNSLFO-UHFFFAOYSA-N
XLogP3.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)cyclopropyl]acetic acid
CID 117378973
2-[1-(5-chloro-2-methoxy-3-methylphenyl)cyclopropyl]acetic acid
CID 117389898
2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid
CID 117107700
2-[1-(3-chloro-4,5-dimethoxy-2-methylphenyl)cyclopropyl]acetic acid
CID 117458288
2-[1-(5-bromo-2,4-dimethylphenyl)cyclopropyl]acetic acid
CID 84812580
2-[1-(5-ethyl-2,3-dimethoxyphenyl)cyclopropyl]acetic acid
CID 117415105
2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid
CID 117466386
2-[1-(2,3,4-trimethoxyphenyl)cyclopropyl]acetic acid
CID 115003452
2-[1-(2-hydroxy-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid
CID 117344693
2-[1-(2,3-dimethoxy-5-methoxycarbonylphenyl)cyclopropyl]acetic acid
CID 117474721
2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid
CID 84816122
2-[1-(2-chloro-5-methoxy-3-methylphenyl)cyclopropyl]acetic acid
CID 117389825

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-methoxy-3,5-dimethylphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(4-bromo-2-methoxy-3,5-dimethylphenyl)cyclopropyl]acetic acid (CID 117498243) is 2-[1-(4-bromo-2-methoxy-3,5-dimethylphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromo-2-methoxy-3,5-dimethylphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(4-bromo-2-methoxy-3,5-dimethylphenyl)cyclopropyl]acetic acid is COc1c(C2(CC(=O)O)CC2)cc(C)c(Br)c1C.
What is the InChIKey of 2-[1-(4-bromo-2-methoxy-3,5-dimethylphenyl)cyclopropyl]acetic acid?
The InChIKey is NRWMTFNDPNSLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-8-6-10(13(18-3)9(2)12(8)15)14(4-5-14)7-11(16)17/h6H,4-5,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-(4-bromo-2-methoxy-3,5-dimethylphenyl)cyclopropyl]acetic acid?
2-[1-(4-bromo-2-methoxy-3,5-dimethylphenyl)cyclopropyl]acetic acid has a molecular weight of 313.19 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-methoxy-3,5-dimethylphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 117498243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).