4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid

C15H11BrO4 — CID 174441354

IUPAC4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(Cc2ccc(Br)cc2)c(C(=O)O)c1
InChIInChI=1S/C15H11BrO4/c16-12-5-1-9(2-6-12)7-10-3-4-11(14(17)18)8-13(10)15(19)20/h1-6,8H,7H2,(H,17,18)(H,19,20)
InChIKeyXKGAHHIWQRUUDW-UHFFFAOYSA-N
MW335.15 g/mol
LogP3.44
Rot. Bonds4

About 4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid

4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid (PubChem CID 174441354) has the molecular formula C15H11BrO4 and a molecular weight of 335.15 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid
PubChem CID174441354
Molecular FormulaC15H11BrO4
Molecular Weight335.15 g/mol
Exact Mass333.98
IUPAC Name4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(Cc2ccc(Br)cc2)c(C(=O)O)c1
InChIInChI=1S/C15H11BrO4/c16-12-5-1-9(2-6-12)7-10-3-4-11(14(17)18)8-13(10)15(19)20/h1-6,8H,7H2,(H,17,18)(H,19,20)
InChIKeyXKGAHHIWQRUUDW-UHFFFAOYSA-N
XLogP3.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid
CID 10130757
(2-benzylphenyl)-(4-bromophenyl)methanone
CID 141365768
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid
CID 18476060
4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174561406
5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174481865
4-[(2-bromophenyl)methyl]benzoic acid
CID 116927223
aniline;4-benzylbenzoic acid;4-bromobenzoic acid
CID 159252430

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid (CID 174441354) is 4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(Cc2ccc(Br)cc2)c(C(=O)O)c1.
What is the InChIKey of 4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is XKGAHHIWQRUUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO4/c16-12-5-1-9(2-6-12)7-10-3-4-11(14(17)18)8-13(10)15(19)20/h1-6,8H,7H2,(H,17,18)(H,19,20).
What are the key properties of 4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid?
4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 335.15 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174441354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).