5-[3-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-N-methyl-2-(4-propa-1,2-dienylphenyl)-1-benzofuran-3-carboxamide

C34H28N2O4 — CID 90812780

About 5-[3-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-N-methyl-2-(4-propa-1,2-dienylphenyl)-1-benzofuran-3-carboxamide

5-[3-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-N-methyl-2-(4-propa-1,2-dienylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 90812780) has the molecular formula C34H28N2O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 5-[3-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-N-methyl-2-(4-propa-1,2-dienylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-N-methyl-2-(4-propa-1,2-dienylphenyl)-1-benzofuran-3-carboxamide
• PubChem CID: 90812780
• Molecular Formula: C34H28N2O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.20
• IUPAC Name: 5-[3-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-N-methyl-2-(4-propa-1,2-dienylphenyl)-1-benzofuran-3-carboxamide
• SMILES: C=C=Cc1ccc(-c2oc3ccc(-c4cccc(C(=O)NC(CO)c5ccccc5)c4)cc3c2C(=O)NC)cc1
• InChI: InChI=1S/C34H28N2O4/c1-3-8-22-13-15-24(16-14-22)32-31(34(39)35-2)28-20-26(17-18-30(28)40-32)25-11-7-12-27(19-25)33(38)36-29(21-37)23-9-5-4-6-10-23/h4-20,29,37H,1,21H2,2H3,(H,35,39)(H,36,38)
• InChIKey: FGGZEOCPYUVOLQ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 91.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-N-methyl-2-(4-propa-1,2-dienylphenyl)-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-N-methyl-2-(4-propa-1,2-dienylphenyl)-1-benzofuran-3-carboxamide (CID 90812780) is 5-[3-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-N-methyl-2-(4-propa-1,2-dienylphenyl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-N-methyl-2-(4-propa-1,2-dienylphenyl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-N-methyl-2-(4-propa-1,2-dienylphenyl)-1-benzofuran-3-carboxamide is C=C=Cc1ccc(-c2oc3ccc(-c4cccc(C(=O)NC(CO)c5ccccc5)c4)cc3c2C(=O)NC)cc1.

What is the InChIKey of 5-[3-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-N-methyl-2-(4-propa-1,2-dienylphenyl)-1-benzofuran-3-carboxamide?

The InChIKey is FGGZEOCPYUVOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O4/c1-3-8-22-13-15-24(16-14-22)32-31(34(39)35-2)28-20-26(17-18-30(28)40-32)25-11-7-12-27(19-25)33(38)36-29(21-37)23-9-5-4-6-10-23/h4-20,29,37H,1,21H2,2H3,(H,35,39)(H,36,38).

What are the key properties of 5-[3-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-N-methyl-2-(4-propa-1,2-dienylphenyl)-1-benzofuran-3-carboxamide?

5-[3-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-N-methyl-2-(4-propa-1,2-dienylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 6.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-N-methyl-2-(4-propa-1,2-dienylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90812780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).