2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid

C12H13BrO4 — CID 18706103

IUPAC2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid
SMILESCOc1ccc(C(=O)C(C)Br)cc1CC(=O)O
InChIInChI=1S/C12H13BrO4/c1-7(13)12(16)8-3-4-10(17-2)9(5-8)6-11(14)15/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyRUUQZWCQEJUKCD-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.29
Rot. Bonds5

About 2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid

2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid (PubChem CID 18706103) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid
PubChem CID18706103
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid
SMILESCOc1ccc(C(=O)C(C)Br)cc1CC(=O)O
InChIInChI=1S/C12H13BrO4/c1-7(13)12(16)8-3-4-10(17-2)9(5-8)6-11(14)15/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyRUUQZWCQEJUKCD-UHFFFAOYSA-N
XLogP2.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.29
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-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
(2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 93257982
2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 43144155
2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one
CID 131346277
2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 19106513
2-[2-methoxy-4-(2-methylpropanoyl)phenoxy]acetic acid
CID 154135736
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid
CID 170838227
2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 11514957
2-[5-[2-(2-chlorophenyl)acetyl]-2-methoxyphenyl]acetic acid
CID 70494068
2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
CID 57154420
2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone
CID 19388505

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid (CID 18706103) is 2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid is COc1ccc(C(=O)C(C)Br)cc1CC(=O)O.
What is the InChIKey of 2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid?
The InChIKey is RUUQZWCQEJUKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-7(13)12(16)8-3-4-10(17-2)9(5-8)6-11(14)15/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid?
2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid has a molecular weight of 301.14 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 18706103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).