2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide

C29H32FNO5 — CID 142265041

About 2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide

2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (PubChem CID 142265041) has the molecular formula C29H32FNO5 and a molecular weight of 493.58 g/mol. Its IUPAC name is 2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.

Molecular Properties

• Compound Name: 2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
• PubChem CID: 142265041
• Molecular Formula: C29H32FNO5
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.23
• IUPAC Name: 2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
• SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(C)C1=CC=CCC1
• InChI: InChI=1S/C29H32FNO5/c1-18(19-8-6-5-7-9-19)29(34,17-28(2,3)24-15-21(30)10-13-25(24)35-4)27(33)31-22-11-12-23-20(14-22)16-36-26(23)32/h5-6,8,10-15,18,34H,7,9,16-17H2,1-4H3,(H,31,33)
• InChIKey: QBVYSVKBDAZXHU-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?

The IUPAC name of 2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (CID 142265041) is 2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.

What is the SMILES notation for 2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?

The canonical SMILES for 2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(C)C1=CC=CCC1.

What is the InChIKey of 2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?

The InChIKey is QBVYSVKBDAZXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO5/c1-18(19-8-6-5-7-9-19)29(34,17-28(2,3)24-15-21(30)10-13-25(24)35-4)27(33)31-22-11-12-23-20(14-22)16-36-26(23)32/h5-6,8,10-15,18,34H,7,9,16-17H2,1-4H3,(H,31,33).

What are the key properties of 2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?

2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide has a molecular weight of 493.58 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is sourced from PubChem (CID 142265041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).