4-[(2-methylphenyl)methyl]furan-2-carboxylic acid

C13H12O3 — CID 84723847

IUPAC4-[(2-methylphenyl)methyl]furan-2-carboxylic acid
SMILESCc1ccccc1Cc1coc(C(=O)O)c1
InChIInChI=1S/C13H12O3/c1-9-4-2-3-5-11(9)6-10-7-12(13(14)15)16-8-10/h2-5,7-8H,6H2,1H3,(H,14,15)
InChIKeyQLFQXWYWMHLICU-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.88
Rot. Bonds3

About 4-[(2-methylphenyl)methyl]furan-2-carboxylic acid

4-[(2-methylphenyl)methyl]furan-2-carboxylic acid (PubChem CID 84723847) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl]furan-2-carboxylic acid
PubChem CID84723847
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name4-[(2-methylphenyl)methyl]furan-2-carboxylic acid
SMILESCc1ccccc1Cc1coc(C(=O)O)c1
InChIInChI=1S/C13H12O3/c1-9-4-2-3-5-11(9)6-10-7-12(13(14)15)16-8-10/h2-5,7-8H,6H2,1H3,(H,14,15)
InChIKeyQLFQXWYWMHLICU-UHFFFAOYSA-N
XLogP2.88
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid
CID 96610767
4-(2-methylbenzoyl)furan-2-carboxylic acid
CID 84726249
2-(2-methylphenyl)acetic acid
CID 67440217
1-benzyl-2-methylbenzene;hydrochloride
CID 139328614
dichloromethane;2-(2-methylphenyl)acetic acid
CID 174962889
3-benzyl-4-methylbenzoic acid
CID 22349488
4-[4-[(2-methylphenyl)methyl]phenyl]butanoic acid
CID 138459303
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
1-[(2-ethylphenyl)methyl]-4-[(2-methylphenyl)methyl]benzene
CID 22919163
[4-[(2-methylphenyl)methyl]phenyl]methanol
CID 22408263
3-[(2-methylphenyl)methyl]aniline
CID 116925822
[4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate
CID 118915620

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl]furan-2-carboxylic acid?
The IUPAC name of 4-[(2-methylphenyl)methyl]furan-2-carboxylic acid (CID 84723847) is 4-[(2-methylphenyl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 4-[(2-methylphenyl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 4-[(2-methylphenyl)methyl]furan-2-carboxylic acid is Cc1ccccc1Cc1coc(C(=O)O)c1.
What is the InChIKey of 4-[(2-methylphenyl)methyl]furan-2-carboxylic acid?
The InChIKey is QLFQXWYWMHLICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-9-4-2-3-5-11(9)6-10-7-12(13(14)15)16-8-10/h2-5,7-8H,6H2,1H3,(H,14,15).
What are the key properties of 4-[(2-methylphenyl)methyl]furan-2-carboxylic acid?
4-[(2-methylphenyl)methyl]furan-2-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 84723847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).