N-benzyl-3-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)propanamide

C28H29ClFNO3 — CID 110167534

About N-benzyl-3-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)propanamide

N-benzyl-3-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)propanamide (PubChem CID 110167534) has the molecular formula C28H29ClFNO3 and a molecular weight of 482.00 g/mol. Its IUPAC name is N-benzyl-3-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)propanamide.

Molecular Properties

• Compound Name: N-benzyl-3-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)propanamide
• PubChem CID: 110167534
• Molecular Formula: C28H29ClFNO3
• Molecular Weight: 482.00 g/mol
• Exact Mass: 481.18
• IUPAC Name: N-benzyl-3-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)propanamide
• SMILES: CC1(Cc2ccc(Cl)c(F)c2)Cc2cc(CCC(=O)N(CCO)Cc3ccccc3)ccc2O1
• InChI: InChI=1S/C28H29ClFNO3/c1-28(17-22-7-10-24(29)25(30)16-22)18-23-15-20(8-11-26(23)34-28)9-12-27(33)31(13-14-32)19-21-5-3-2-4-6-21/h2-8,10-11,15-16,32H,9,12-14,17-19H2,1H3
• InChIKey: OZRLRMHLGBNPPC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.00
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)propanamide?

The IUPAC name of N-benzyl-3-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)propanamide (CID 110167534) is N-benzyl-3-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)propanamide.

What is the SMILES notation for N-benzyl-3-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)propanamide?

The canonical SMILES for N-benzyl-3-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)propanamide is CC1(Cc2ccc(Cl)c(F)c2)Cc2cc(CCC(=O)N(CCO)Cc3ccccc3)ccc2O1.

What is the InChIKey of N-benzyl-3-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)propanamide?

The InChIKey is OZRLRMHLGBNPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFNO3/c1-28(17-22-7-10-24(29)25(30)16-22)18-23-15-20(8-11-26(23)34-28)9-12-27(33)31(13-14-32)19-21-5-3-2-4-6-21/h2-8,10-11,15-16,32H,9,12-14,17-19H2,1H3.

What are the key properties of N-benzyl-3-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)propanamide?

N-benzyl-3-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)propanamide has a molecular weight of 482.00 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)propanamide is sourced from PubChem (CID 110167534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).