2-[(3-chlorophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide

C27H25ClFNO5 — CID 10217766

About 2-[(3-chlorophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide

2-[(3-chlorophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (PubChem CID 10217766) has the molecular formula C27H25ClFNO5 and a molecular weight of 497.95 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
• PubChem CID: 10217766
• Molecular Formula: C27H25ClFNO5
• Molecular Weight: 497.95 g/mol
• Exact Mass: 497.14
• IUPAC Name: 2-[(3-chlorophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
• SMILES: CC(C)(CC(O)(Cc1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O
• InChI: InChI=1S/C27H25ClFNO5/c1-26(2,22-12-19(29)6-9-23(22)31)15-27(34,13-16-4-3-5-18(28)10-16)25(33)30-20-7-8-21-17(11-20)14-35-24(21)32/h3-12,31,34H,13-15H2,1-2H3,(H,30,33)
• InChIKey: LDGNOJIAWCVEMT-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.95
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?

The IUPAC name of 2-[(3-chlorophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (CID 10217766) is 2-[(3-chlorophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.

What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?

The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is CC(C)(CC(O)(Cc1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O.

What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?

The InChIKey is LDGNOJIAWCVEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFNO5/c1-26(2,22-12-19(29)6-9-23(22)31)15-27(34,13-16-4-3-5-18(28)10-16)25(33)30-20-7-8-21-17(11-20)14-35-24(21)32/h3-12,31,34H,13-15H2,1-2H3,(H,30,33).

What are the key properties of 2-[(3-chlorophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?

2-[(3-chlorophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide has a molecular weight of 497.95 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is sourced from PubChem (CID 10217766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).