2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide

C30H31NO5 — CID 142265007

About 2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide

2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide (PubChem CID 142265007) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide.

Molecular Properties

• Compound Name: 2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide
• PubChem CID: 142265007
• Molecular Formula: C30H31NO5
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.22
• IUPAC Name: 2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide
• SMILES: C=CCC(C)(CC(O)(Cc1cccc(OC)c1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
• InChI: InChI=1S/C30H31NO5/c1-4-15-29(2,23-10-6-5-7-11-23)20-30(34,18-21-9-8-12-25(16-21)35-3)28(33)31-24-13-14-26-22(17-24)19-36-27(26)32/h4-14,16-17,34H,1,15,18-20H2,2-3H3,(H,31,33)
• InChIKey: VFQBJCFKPVIIGT-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide?

The IUPAC name of 2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide (CID 142265007) is 2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide.

What is the SMILES notation for 2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide?

The canonical SMILES for 2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide is C=CCC(C)(CC(O)(Cc1cccc(OC)c1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1.

What is the InChIKey of 2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide?

The InChIKey is VFQBJCFKPVIIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-4-15-29(2,23-10-6-5-7-11-23)20-30(34,18-21-9-8-12-25(16-21)35-3)28(33)31-24-13-14-26-22(17-24)19-36-27(26)32/h4-14,16-17,34H,1,15,18-20H2,2-3H3,(H,31,33).

What are the key properties of 2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide?

2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide has a molecular weight of 485.58 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide is sourced from PubChem (CID 142265007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).