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

C28H27ClFNO5 — CID 87313217

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

3-[(3-chlorophenyl)methyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)hexanamide (PubChem CID 87313217) has the molecular formula C28H27ClFNO5 and a molecular weight of 511.98 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)hexanamide.

Molecular Properties

• Compound Name: 3-[(3-chlorophenyl)methyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)hexanamide
• PubChem CID: 87313217
• Molecular Formula: C28H27ClFNO5
• Molecular Weight: 511.98 g/mol
• Exact Mass: 511.16
• IUPAC Name: 3-[(3-chlorophenyl)methyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)hexanamide
• SMILES: CC(C)(CC(O)(CC(=O)Nc1ccc2c(c1)COC2=O)Cc1cccc(Cl)c1)c1cc(F)ccc1O
• InChI: InChI=1S/C28H27ClFNO5/c1-27(2,23-12-20(30)6-9-24(23)32)16-28(35,13-17-4-3-5-19(29)10-17)14-25(33)31-21-7-8-22-18(11-21)15-36-26(22)34/h3-12,32,35H,13-16H2,1-2H3,(H,31,33)
• InChIKey: YZHACGUNPPQWRW-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.98
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(3-chlorophenyl)methyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)hexanamide (CID 87313217) is 3-[(3-chlorophenyl)methyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)hexanamide.

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

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

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

The InChIKey is YZHACGUNPPQWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFNO5/c1-27(2,23-12-20(30)6-9-24(23)32)16-28(35,13-17-4-3-5-19(29)10-17)14-25(33)31-21-7-8-22-18(11-21)15-36-26(22)34/h3-12,32,35H,13-16H2,1-2H3,(H,31,33).

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

3-[(3-chlorophenyl)methyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)hexanamide has a molecular weight of 511.98 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chlorophenyl)methyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)hexanamide is sourced from PubChem (CID 87313217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).