2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid

C11H12BrClO4 — CID 154229520

IUPAC2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid
SMILESCOc1cc(Br)c(CC(=O)O)c(CCl)c1OC
InChIInChI=1S/C11H12BrClO4/c1-16-9-4-8(12)6(3-10(14)15)7(5-13)11(9)17-2/h4H,3,5H2,1-2H3,(H,14,15)
InChIKeyIOIOJZYNCBTAME-UHFFFAOYSA-N
MW323.57 g/mol
LogP2.83
Rot. Bonds5

About 2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid

2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid (PubChem CID 154229520) has the molecular formula C11H12BrClO4 and a molecular weight of 323.57 g/mol. Its IUPAC name is 2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid
PubChem CID154229520
Molecular FormulaC11H12BrClO4
Molecular Weight323.57 g/mol
Exact Mass321.96
IUPAC Name2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid
SMILESCOc1cc(Br)c(CC(=O)O)c(CCl)c1OC
InChIInChI=1S/C11H12BrClO4/c1-16-9-4-8(12)6(3-10(14)15)7(5-13)11(9)17-2/h4H,3,5H2,1-2H3,(H,14,15)
InChIKeyIOIOJZYNCBTAME-UHFFFAOYSA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-chloro-6-methoxyphenyl)acetic acid
CID 84811631
methyl 2-[2-bromo-3-(chloromethyl)-4,5-dimethoxyphenyl]acetate
CID 154091965
2-(2,3-difluoro-5,6-dimethoxyphenyl)acetic acid
CID 117335777
1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one
CID 117466719
2-(2-fluoro-3-hydroxy-5,6-dimethoxyphenyl)acetic acid
CID 117331962
2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid
CID 117487778
2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid
CID 117406003
2-(3-bromo-2-fluoro-4,5-dimethoxyphenyl)acetic acid
CID 117472876
2-(2-bromo-4-chloro-5-methoxyphenyl)acetic acid
CID 84811630
2-(2-bromo-3,6-dimethoxyphenyl)acetic acid
CID 84810613
2-(2,4-dimethoxy-3,6-dimethylphenyl)acetic acid
CID 84689068
2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid
CID 19770776

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid?
The IUPAC name of 2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid (CID 154229520) is 2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid.
What is the SMILES notation for 2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid?
The canonical SMILES for 2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid is COc1cc(Br)c(CC(=O)O)c(CCl)c1OC.
What is the InChIKey of 2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid?
The InChIKey is IOIOJZYNCBTAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO4/c1-16-9-4-8(12)6(3-10(14)15)7(5-13)11(9)17-2/h4H,3,5H2,1-2H3,(H,14,15).
What are the key properties of 2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid?
2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid has a molecular weight of 323.57 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid is sourced from PubChem (CID 154229520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).