4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid

C17H15BrO4 — CID 175420904

IUPAC4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid
SMILESCc1c(C(=O)O)ccc(-c2ccc(C(=O)O)cc2CBr)c1C
InChIInChI=1S/C17H15BrO4/c1-9-10(2)14(17(21)22)6-5-13(9)15-4-3-11(16(19)20)7-12(15)8-18/h3-7H,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyDEUSSFAHFRVFBP-UHFFFAOYSA-N
MW363.21 g/mol
LogP4.26
Rot. Bonds4

About 4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid

4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid (PubChem CID 175420904) has the molecular formula C17H15BrO4 and a molecular weight of 363.21 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid
PubChem CID175420904
Molecular FormulaC17H15BrO4
Molecular Weight363.21 g/mol
Exact Mass362.02
IUPAC Name4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid
SMILESCc1c(C(=O)O)ccc(-c2ccc(C(=O)O)cc2CBr)c1C
InChIInChI=1S/C17H15BrO4/c1-9-10(2)14(17(21)22)6-5-13(9)15-4-3-11(16(19)20)7-12(15)8-18/h3-7H,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyDEUSSFAHFRVFBP-UHFFFAOYSA-N
XLogP4.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid
CID 146474530
4-(bromomethyl)-3-(carboxymethyl)benzoic acid
CID 91883839
2,3-dimethylterephthalic acid
CID 158313107
2-(chloromethyl)terephthalic acid
CID 90704685
4-(bromomethyl)-2,5-dimethylbenzoic acid
CID 165441298
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid
CID 134621737
4-[[2-(bromomethyl)-4-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
CID 174814663
2-ethyl-4-methylbenzoic acid
CID 19886963
4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid
CID 91120035

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid?
The IUPAC name of 4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid (CID 175420904) is 4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid?
The canonical SMILES for 4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid is Cc1c(C(=O)O)ccc(-c2ccc(C(=O)O)cc2CBr)c1C.
What is the InChIKey of 4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid?
The InChIKey is DEUSSFAHFRVFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO4/c1-9-10(2)14(17(21)22)6-5-13(9)15-4-3-11(16(19)20)7-12(15)8-18/h3-7H,8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid?
4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid has a molecular weight of 363.21 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 175420904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).