3-(5-chloro-1-benzofuran-2-carbonyl)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one

C29H23ClFNO6 — CID 108703386

About 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one (PubChem CID 108703386) has the molecular formula C29H23ClFNO6 and a molecular weight of 535.96 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
• PubChem CID: 108703386
• Molecular Formula: C29H23ClFNO6
• Molecular Weight: 535.96 g/mol
• Exact Mass: 535.12
• IUPAC Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
• SMILES: COCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1cccc(OCc2ccc(F)cc2)c1
• InChI: InChI=1S/C29H23ClFNO6/c1-36-12-11-32-26(18-3-2-4-22(14-18)37-16-17-5-8-21(31)9-6-17)25(28(34)29(32)35)27(33)24-15-19-13-20(30)7-10-23(19)38-24/h2-10,13-15,26,34H,11-12,16H2,1H3
• InChIKey: AQHSULIMUYWARH-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.96
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one (CID 108703386) is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one is COCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1cccc(OCc2ccc(F)cc2)c1.

What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?

The InChIKey is AQHSULIMUYWARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFNO6/c1-36-12-11-32-26(18-3-2-4-22(14-18)37-16-17-5-8-21(31)9-6-17)25(28(34)29(32)35)27(33)24-15-19-13-20(30)7-10-23(19)38-24/h2-10,13-15,26,34H,11-12,16H2,1H3.

What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?

3-(5-chloro-1-benzofuran-2-carbonyl)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one has a molecular weight of 535.96 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108703386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).