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

C20H21NO6 — CID 119255997

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

2-[4-[2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]ethyl]phenoxy]acetic acid (PubChem CID 119255997) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[4-[2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]ethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]ethyl]phenoxy]acetic acid
• PubChem CID: 119255997
• Molecular Formula: C20H21NO6
• Molecular Weight: 371.39 g/mol
• Exact Mass: 371.14
• IUPAC Name: 2-[4-[2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]ethyl]phenoxy]acetic acid
• SMILES: Cc1c(C(=O)NCCc2ccc(OCC(=O)O)cc2)oc2c1C(=O)CCC2
• InChI: InChI=1S/C20H21NO6/c1-12-18-15(22)3-2-4-16(18)27-19(12)20(25)21-10-9-13-5-7-14(8-6-13)26-11-17(23)24/h5-8H,2-4,9-11H2,1H3,(H,21,25)(H,23,24)
• InChIKey: QVRYMNKJILNUFJ-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.39
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]ethyl]phenoxy]acetic acid (CID 119255997) is 2-[4-[2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]ethyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]ethyl]phenoxy]acetic acid is Cc1c(C(=O)NCCc2ccc(OCC(=O)O)cc2)oc2c1C(=O)CCC2.

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

The InChIKey is QVRYMNKJILNUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-12-18-15(22)3-2-4-16(18)27-19(12)20(25)21-10-9-13-5-7-14(8-6-13)26-11-17(23)24/h5-8H,2-4,9-11H2,1H3,(H,21,25)(H,23,24).

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

2-[4-[2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]ethyl]phenoxy]acetic acid has a molecular weight of 371.39 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 119255997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).