2-[3-chloro-4-[[5-[(5-fluoro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]phenyl]acetic acid

C22H14ClFN2O5 — CID 70985190

About 2-[3-chloro-4-[[5-[(5-fluoro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]phenyl]acetic acid

2-[3-chloro-4-[[5-[(5-fluoro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]phenyl]acetic acid (PubChem CID 70985190) has the molecular formula C22H14ClFN2O5 and a molecular weight of 440.81 g/mol. Its IUPAC name is 2-[3-chloro-4-[[5-[(5-fluoro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[[5-[(5-fluoro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]phenyl]acetic acid
• PubChem CID: 70985190
• Molecular Formula: C22H14ClFN2O5
• Molecular Weight: 440.81 g/mol
• Exact Mass: 440.06
• IUPAC Name: 2-[3-chloro-4-[[5-[(5-fluoro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]phenyl]acetic acid
• SMILES: O=C(O)Cc1ccc(Oc2ccc(NC(=O)c3cc4cc(F)ccc4o3)cn2)c(Cl)c1
• InChI: InChI=1S/C22H14ClFN2O5/c23-16-7-12(8-21(27)28)1-4-18(16)31-20-6-3-15(11-25-20)26-22(29)19-10-13-9-14(24)2-5-17(13)30-19/h1-7,9-11H,8H2,(H,26,29)(H,27,28)
• InChIKey: BOCVPMQCQVXHGQ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.81
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[5-[(5-fluoro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]phenyl]acetic acid?

The IUPAC name of 2-[3-chloro-4-[[5-[(5-fluoro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]phenyl]acetic acid (CID 70985190) is 2-[3-chloro-4-[[5-[(5-fluoro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3-chloro-4-[[5-[(5-fluoro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]phenyl]acetic acid?

The canonical SMILES for 2-[3-chloro-4-[[5-[(5-fluoro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]phenyl]acetic acid is O=C(O)Cc1ccc(Oc2ccc(NC(=O)c3cc4cc(F)ccc4o3)cn2)c(Cl)c1.

What is the InChIKey of 2-[3-chloro-4-[[5-[(5-fluoro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]phenyl]acetic acid?

The InChIKey is BOCVPMQCQVXHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2O5/c23-16-7-12(8-21(27)28)1-4-18(16)31-20-6-3-15(11-25-20)26-22(29)19-10-13-9-14(24)2-5-17(13)30-19/h1-7,9-11H,8H2,(H,26,29)(H,27,28).

What are the key properties of 2-[3-chloro-4-[[5-[(5-fluoro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]phenyl]acetic acid?

2-[3-chloro-4-[[5-[(5-fluoro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]phenyl]acetic acid has a molecular weight of 440.81 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[[5-[(5-fluoro-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]phenyl]acetic acid is sourced from PubChem (CID 70985190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).