2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid

C13H12O3 — CID 2794742

IUPAC2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)c(C)o2)cc1
InChIInChI=1S/C13H12O3/c1-8-3-5-10(6-4-8)12-7-11(13(14)15)9(2)16-12/h3-7H,1-2H3,(H,14,15)
InChIKeyWWJLHTFFOPYRMV-UHFFFAOYSA-N
MW216.24 g/mol
LogP3.26
Rot. Bonds2

About 2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid

2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid (PubChem CID 2794742) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid
PubChem CID2794742
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)c(C)o2)cc1
InChIInChI=1S/C13H12O3/c1-8-3-5-10(6-4-8)12-7-11(13(14)15)9(2)16-12/h3-7H,1-2H3,(H,14,15)
InChIKeyWWJLHTFFOPYRMV-UHFFFAOYSA-N
XLogP3.26
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid (CID 2794742) is 2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)c(C)o2)cc1.
What is the InChIKey of 2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid?
The InChIKey is WWJLHTFFOPYRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-8-3-5-10(6-4-8)12-7-11(13(14)15)9(2)16-12/h3-7H,1-2H3,(H,14,15).
What are the key properties of 2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid?
2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid is sourced from PubChem (CID 2794742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).