4-(4-cyclopropylimidazol-1-yl)-5-methyl-1-benzofuran-2-carboxylic acid

C16H14N2O3 — CID 142499948

IUPAC4-(4-cyclopropylimidazol-1-yl)-5-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1ccc2oc(C(=O)O)cc2c1-n1cnc(C2CC2)c1
InChIInChI=1S/C16H14N2O3/c1-9-2-5-13-11(6-14(21-13)16(19)20)15(9)18-7-12(17-8-18)10-3-4-10/h2,5-8,10H,3-4H2,1H3,(H,19,20)
InChIKeyDNCGWJNICFVOND-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.50
Rot. Bonds3

About 4-(4-cyclopropylimidazol-1-yl)-5-methyl-1-benzofuran-2-carboxylic acid

4-(4-cyclopropylimidazol-1-yl)-5-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 142499948) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-5-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyclopropylimidazol-1-yl)-5-methyl-1-benzofuran-2-carboxylic acid
PubChem CID142499948
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-5-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1ccc2oc(C(=O)O)cc2c1-n1cnc(C2CC2)c1
InChIInChI=1S/C16H14N2O3/c1-9-2-5-13-11(6-14(21-13)16(19)20)15(9)18-7-12(17-8-18)10-3-4-10/h2,5-8,10H,3-4H2,1H3,(H,19,20)
InChIKeyDNCGWJNICFVOND-UHFFFAOYSA-N
XLogP3.50
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-5-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-5-methyl-1-benzofuran-2-carboxylic acid (CID 142499948) is 4-(4-cyclopropylimidazol-1-yl)-5-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-5-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-5-methyl-1-benzofuran-2-carboxylic acid is Cc1ccc2oc(C(=O)O)cc2c1-n1cnc(C2CC2)c1.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-5-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is DNCGWJNICFVOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-9-2-5-13-11(6-14(21-13)16(19)20)15(9)18-7-12(17-8-18)10-3-4-10/h2,5-8,10H,3-4H2,1H3,(H,19,20).
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-5-methyl-1-benzofuran-2-carboxylic acid?
4-(4-cyclopropylimidazol-1-yl)-5-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylimidazol-1-yl)-5-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 142499948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).