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

C27H25BrFNO5 — CID 10128783

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

2-[(2-bromophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (PubChem CID 10128783) has the molecular formula C27H25BrFNO5 and a molecular weight of 542.40 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.

Molecular Properties

• Compound Name: 2-[(2-bromophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
• PubChem CID: 10128783
• Molecular Formula: C27H25BrFNO5
• Molecular Weight: 542.40 g/mol
• Exact Mass: 541.09
• IUPAC Name: 2-[(2-bromophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
• SMILES: CC(C)(CC(O)(Cc1ccccc1Br)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O
• InChI: InChI=1S/C27H25BrFNO5/c1-26(2,21-12-18(29)7-10-23(21)31)15-27(34,13-16-5-3-4-6-22(16)28)25(33)30-19-8-9-20-17(11-19)14-35-24(20)32/h3-12,31,34H,13-15H2,1-2H3,(H,30,33)
• InChIKey: YLCLMJNYMQZSDD-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.40
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2-bromophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (CID 10128783) is 2-[(2-bromophenyl)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-[(2-bromophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?

The canonical SMILES for 2-[(2-bromophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is CC(C)(CC(O)(Cc1ccccc1Br)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O.

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

The InChIKey is YLCLMJNYMQZSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrFNO5/c1-26(2,21-12-18(29)7-10-23(21)31)15-27(34,13-16-5-3-4-6-22(16)28)25(33)30-19-8-9-20-17(11-19)14-35-24(20)32/h3-12,31,34H,13-15H2,1-2H3,(H,30,33).

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

2-[(2-bromophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide has a molecular weight of 542.40 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-bromophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is sourced from PubChem (CID 10128783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).