4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid

C24H22O4 — CID 22269445

IUPAC4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(Cc2cc(Cc3ccc(C)cc3)c(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C24H22O4/c1-15-3-7-17(8-4-15)11-19-13-20(12-18-9-5-16(2)6-10-18)22(24(27)28)14-21(19)23(25)26/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyOWCGZQCZNIZLJA-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.88
Rot. Bonds6

About 4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid

4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid (PubChem CID 22269445) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
PubChem CID22269445
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(Cc2cc(Cc3ccc(C)cc3)c(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C24H22O4/c1-15-3-7-17(8-4-15)11-19-13-20(12-18-9-5-16(2)6-10-18)22(24(27)28)14-21(19)23(25)26/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyOWCGZQCZNIZLJA-UHFFFAOYSA-N
XLogP4.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid
CID 20510711
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid
CID 143911698
2-[(4-methylphenyl)methyl]benzoate
CID 7039635
5-methyl-2-(pyridin-3-ylmethyl)benzoic acid
CID 104736791
1-[2,3,4-trimethyl-5-[(4-methylphenyl)methyl]phenyl]ethanone
CID 145366000
N-methyl-2-[(4-methylphenyl)methyl]benzamide
CID 3722320
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235606
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid (CID 22269445) is 4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid is Cc1ccc(Cc2cc(Cc3ccc(C)cc3)c(C(=O)O)cc2C(=O)O)cc1.
What is the InChIKey of 4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is OWCGZQCZNIZLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4/c1-15-3-7-17(8-4-15)11-19-13-20(12-18-9-5-16(2)6-10-18)22(24(27)28)14-21(19)23(25)26/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid?
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22269445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).