4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid

C19H20O4 — CID 67542151

IUPAC4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
SMILESCc1cc(C(C)(C)c2ccc(C(=O)O)c(C)c2)ccc1C(=O)O
InChIInChI=1S/C19H20O4/c1-11-9-13(5-7-15(11)17(20)21)19(3,4)14-6-8-16(18(22)23)12(2)10-14/h5-10H,1-4H3,(H,20,21)(H,22,23)
InChIKeyLHUWJVAVIFGADB-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.03
Rot. Bonds4

About 4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid

4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid (PubChem CID 67542151) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
PubChem CID67542151
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
SMILESCc1cc(C(C)(C)c2ccc(C(=O)O)c(C)c2)ccc1C(=O)O
InChIInChI=1S/C19H20O4/c1-11-9-13(5-7-15(11)17(20)21)19(3,4)14-6-8-16(18(22)23)12(2)10-14/h5-10H,1-4H3,(H,20,21)(H,22,23)
InChIKeyLHUWJVAVIFGADB-UHFFFAOYSA-N
XLogP4.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid
CID 139981573
4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid
CID 139984801
4-tert-butylsulfanyl-2-methylbenzoic acid
CID 81293487
benzene-1,4-diol;4-hydroxy-2-methylbenzoic acid
CID 67940861
CID 162313209
CID 162313209
2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid
CID 153202560
2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499677
1-(4-tert-butyl-2-methylphenyl)ethanone;methane
CID 161237791
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid
CID 174863605
2-hydroxy-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid
CID 14548775
5-(2-fluoropropan-2-yl)-2-methylbenzoic acid
CID 84666856

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid (CID 67542151) is 4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid is Cc1cc(C(C)(C)c2ccc(C(=O)O)c(C)c2)ccc1C(=O)O.
What is the InChIKey of 4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid?
The InChIKey is LHUWJVAVIFGADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-11-9-13(5-7-15(11)17(20)21)19(3,4)14-6-8-16(18(22)23)12(2)10-14/h5-10H,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid?
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid has a molecular weight of 312.37 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 67542151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).