4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid

C17H21NO5 — CID 119230371

About 4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid

4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 119230371) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid
• PubChem CID: 119230371
• Molecular Formula: C17H21NO5
• Molecular Weight: 319.36 g/mol
• Exact Mass: 319.14
• IUPAC Name: 4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid
• SMILES: Cc1c(C(=O)NC2CCC(C(=O)O)CC2)oc2c1C(=O)CCC2
• InChI: InChI=1S/C17H21NO5/c1-9-14-12(19)3-2-4-13(14)23-15(9)16(20)18-11-7-5-10(6-8-11)17(21)22/h10-11H,2-8H2,1H3,(H,18,20)(H,21,22)
• InChIKey: XEEYPNPPXPBFFO-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.36
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 119230371) is 4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid is Cc1c(C(=O)NC2CCC(C(=O)O)CC2)oc2c1C(=O)CCC2.

What is the InChIKey of 4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid?

The InChIKey is XEEYPNPPXPBFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-9-14-12(19)3-2-4-13(14)23-15(9)16(20)18-11-7-5-10(6-8-11)17(21)22/h10-11H,2-8H2,1H3,(H,18,20)(H,21,22).

What are the key properties of 4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid?

4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119230371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).