4-(2-methylbenzoyl)furan-2-carboxylic acid

C13H10O4 — CID 84726249

IUPAC4-(2-methylbenzoyl)furan-2-carboxylic acid
SMILESCc1ccccc1C(=O)c1coc(C(=O)O)c1
InChIInChI=1S/C13H10O4/c1-8-4-2-3-5-10(8)12(14)9-6-11(13(15)16)17-7-9/h2-7H,1H3,(H,15,16)
InChIKeyQATZINDQWGUKQE-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.52
Rot. Bonds3

About 4-(2-methylbenzoyl)furan-2-carboxylic acid

4-(2-methylbenzoyl)furan-2-carboxylic acid (PubChem CID 84726249) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-(2-methylbenzoyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylbenzoyl)furan-2-carboxylic acid
PubChem CID84726249
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Name4-(2-methylbenzoyl)furan-2-carboxylic acid
SMILESCc1ccccc1C(=O)c1coc(C(=O)O)c1
InChIInChI=1S/C13H10O4/c1-8-4-2-3-5-10(8)12(14)9-6-11(13(15)16)17-7-9/h2-7H,1H3,(H,15,16)
InChIKeyQATZINDQWGUKQE-UHFFFAOYSA-N
XLogP2.52
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methylphenyl)methyl]furan-2-carboxylic acid
CID 84723847
4-(2-methylbenzoyl)phthalic acid
CID 22362607
(2,3-dimethylphenyl)-(5-methylfuran-3-yl)methanone
CID 114970147
(2-methylphenyl)-pyridin-4-ylmethanone
CID 19957162
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
(2-methylphenyl)-(4-methylphenyl)methanone
CID 6613295
5-[(2,6-dimethylphenyl)carbamoyl]furan-3-carboxylic acid
CID 104607109
iron;2-methylbenzoic acid
CID 174483135
bis(2-methylbenzoic acid);hydrate
CID 69398343
(3-hydroxyphenyl)-(2-methylphenyl)methanone
CID 68613493
(2-methylphenyl)-phenylmethanone;1-phenylpropan-1-one
CID 175125540
1-aminopropan-2-one;(2-methylphenyl)-phenylmethanone
CID 143285715

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbenzoyl)furan-2-carboxylic acid?
The IUPAC name of 4-(2-methylbenzoyl)furan-2-carboxylic acid (CID 84726249) is 4-(2-methylbenzoyl)furan-2-carboxylic acid.
What is the SMILES notation for 4-(2-methylbenzoyl)furan-2-carboxylic acid?
The canonical SMILES for 4-(2-methylbenzoyl)furan-2-carboxylic acid is Cc1ccccc1C(=O)c1coc(C(=O)O)c1.
What is the InChIKey of 4-(2-methylbenzoyl)furan-2-carboxylic acid?
The InChIKey is QATZINDQWGUKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c1-8-4-2-3-5-10(8)12(14)9-6-11(13(15)16)17-7-9/h2-7H,1H3,(H,15,16).
What are the key properties of 4-(2-methylbenzoyl)furan-2-carboxylic acid?
4-(2-methylbenzoyl)furan-2-carboxylic acid has a molecular weight of 230.22 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbenzoyl)furan-2-carboxylic acid is sourced from PubChem (CID 84726249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).