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

C19H19NO5 — CID 71915468

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

3-[4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]propanoic acid (PubChem CID 71915468) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-[4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]propanoic acid
• PubChem CID: 71915468
• Molecular Formula: C19H19NO5
• Molecular Weight: 341.36 g/mol
• Exact Mass: 341.13
• IUPAC Name: 3-[4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]propanoic acid
• SMILES: Cc1c(C(=O)Nc2ccc(CCC(=O)O)cc2)oc2c1C(=O)CCC2
• InChI: InChI=1S/C19H19NO5/c1-11-17-14(21)3-2-4-15(17)25-18(11)19(24)20-13-8-5-12(6-9-13)7-10-16(22)23/h5-6,8-9H,2-4,7,10H2,1H3,(H,20,24)(H,22,23)
• InChIKey: LPJXPFZPJMYAHA-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.36
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]propanoic acid (CID 71915468) is 3-[4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]propanoic acid.

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

The canonical SMILES for 3-[4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]propanoic acid is Cc1c(C(=O)Nc2ccc(CCC(=O)O)cc2)oc2c1C(=O)CCC2.

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

The InChIKey is LPJXPFZPJMYAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-11-17-14(21)3-2-4-15(17)25-18(11)19(24)20-13-8-5-12(6-9-13)7-10-16(22)23/h5-6,8-9H,2-4,7,10H2,1H3,(H,20,24)(H,22,23).

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

3-[4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 341.36 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 71915468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).