4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid

C18H18O4 — CID 83955770

IUPAC4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid
SMILESCc1ccc(C(Cc2ccc(C(=O)O)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C18H18O4/c1-11-3-8-15(12(2)9-11)16(18(21)22)10-13-4-6-14(7-5-13)17(19)20/h3-9,16H,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYLURWQSGOJHHCK-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.41
Rot. Bonds5

About 4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid

4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid (PubChem CID 83955770) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid
PubChem CID83955770
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid
SMILESCc1ccc(C(Cc2ccc(C(=O)O)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C18H18O4/c1-11-3-8-15(12(2)9-11)16(18(21)22)10-13-4-6-14(7-5-13)17(19)20/h3-9,16H,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYLURWQSGOJHHCK-UHFFFAOYSA-N
XLogP3.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-dimethylphenyl)-3-(4-fluorophenyl)propanoic acid
CID 83955681
2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 83952854
3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid
CID 83951936
2-(2,5-dimethylphenyl)-3-phenylpropanoic acid
CID 82139245
3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid
CID 82139348
3-(2-bromophenyl)-2-(2,4-dimethylphenyl)propanoic acid
CID 83952778
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 83953444
2-(2,4-dimethylphenyl)hexanoic acid
CID 69334667
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid
CID 83955750
4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
CID 82140106

Frequently Asked Questions

What is the IUPAC name of 4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid?
The IUPAC name of 4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid (CID 83955770) is 4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid is Cc1ccc(C(Cc2ccc(C(=O)O)cc2)C(=O)O)c(C)c1.
What is the InChIKey of 4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid?
The InChIKey is YLURWQSGOJHHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-11-3-8-15(12(2)9-11)16(18(21)22)10-13-4-6-14(7-5-13)17(19)20/h3-9,16H,10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid?
4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid is sourced from PubChem (CID 83955770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).