4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid

C19H19BrO4 — CID 174745742

IUPAC4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid
SMILESCc1cc(C)c(CCBr)c(Cc2ccc(C(=O)O)cc2C(=O)O)c1
InChIInChI=1S/C19H19BrO4/c1-11-7-12(2)16(5-6-20)15(8-11)9-13-3-4-14(18(21)22)10-17(13)19(23)24/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIJGRAFAJLINHIH-UHFFFAOYSA-N
MW391.26 g/mol
LogP4.23
Rot. Bonds6

About 4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid

4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid (PubChem CID 174745742) has the molecular formula C19H19BrO4 and a molecular weight of 391.26 g/mol. Its IUPAC name is 4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid
PubChem CID174745742
Molecular FormulaC19H19BrO4
Molecular Weight391.26 g/mol
Exact Mass390.05
IUPAC Name4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid
SMILESCc1cc(C)c(CCBr)c(Cc2ccc(C(=O)O)cc2C(=O)O)c1
InChIInChI=1S/C19H19BrO4/c1-11-7-12(2)16(5-6-20)15(8-11)9-13-3-4-14(18(21)22)10-17(13)19(23)24/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIJGRAFAJLINHIH-UHFFFAOYSA-N
XLogP4.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.23
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

4-[[2-(2-bromoethyl)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
CID 174745733
4-[[2-(bromomethyl)-4-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
CID 174814663
4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid
CID 10130757
4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174441354
2-(bromomethyl)-3,5-dimethylbenzoic acid
CID 171024686
4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174481865
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
CID 174535252
2-(3-bromopropyl)-5-methylbenzoic acid
CID 118808242
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid (CID 174745742) is 4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid is Cc1cc(C)c(CCBr)c(Cc2ccc(C(=O)O)cc2C(=O)O)c1.
What is the InChIKey of 4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is IJGRAFAJLINHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO4/c1-11-7-12(2)16(5-6-20)15(8-11)9-13-3-4-14(18(21)22)10-17(13)19(23)24/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid?
4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 391.26 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174745742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).