2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid

C15H19BrO3 — CID 117107700

IUPAC2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid
SMILESCOc1c(C)c(C)c(Br)c(C)c1C1(CC(=O)O)CC1
InChIInChI=1S/C15H19BrO3/c1-8-9(2)14(19-4)12(10(3)13(8)16)15(5-6-15)7-11(17)18/h5-7H2,1-4H3,(H,17,18)
InChIKeyVMRVTXYWCOYNFT-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.89
Rot. Bonds4

About 2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid

2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid (PubChem CID 117107700) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid
PubChem CID117107700
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Name2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid
SMILESCOc1c(C)c(C)c(Br)c(C)c1C1(CC(=O)O)CC1
InChIInChI=1S/C15H19BrO3/c1-8-9(2)14(19-4)12(10(3)13(8)16)15(5-6-15)7-11(17)18/h5-7H2,1-4H3,(H,17,18)
InChIKeyVMRVTXYWCOYNFT-UHFFFAOYSA-N
XLogP3.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-bromo-2-methoxy-3,5-dimethylphenyl)cyclopropyl]acetic acid
CID 117498243
2-[1-(2,6-dimethoxy-3-methylphenyl)cyclopropyl]acetic acid
CID 117379119
2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid
CID 84816122
2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid
CID 117487851
2-[1-(2,3,4-trimethoxyphenyl)cyclopropyl]acetic acid
CID 115003452
2-[1-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)cyclopropyl]acetic acid
CID 117378973
2-[1-[4-methoxy-3,5-di(propan-2-yl)phenyl]cyclopropyl]acetic acid
CID 117469305
2-[1-(4-bromo-2-hydroxy-3,6-dimethylphenyl)cyclopropyl]acetic acid
CID 84816126
2-[1-(3-chloro-2-methoxyphenyl)cyclopropyl]acetic acid
CID 84800640
2-[1-(3-chloro-4,5-dimethoxy-2-methylphenyl)cyclopropyl]acetic acid
CID 117458288
2-[1-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)cyclopropyl]acetic acid
CID 117428689
2-[1-[2,3-dimethoxy-6-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117449947

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid (CID 117107700) is 2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid is COc1c(C)c(C)c(Br)c(C)c1C1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid?
The InChIKey is VMRVTXYWCOYNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-8-9(2)14(19-4)12(10(3)13(8)16)15(5-6-15)7-11(17)18/h5-7H2,1-4H3,(H,17,18).
What are the key properties of 2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid?
2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid has a molecular weight of 327.22 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 117107700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).