1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

C28H29NO5 — CID 3425459

About 1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3425459) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 3425459
• Molecular Formula: C28H29NO5
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.20
• IUPAC Name: 1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)C2c2cccc(OCCC(C)C)c2)o1
• InChI: InChI=1S/C28H29NO5/c1-18(2)14-15-33-22-11-7-10-21(16-22)25-24(26(30)23-13-12-19(3)34-23)27(31)28(32)29(25)17-20-8-5-4-6-9-20/h4-13,16,18,25,31H,14-15,17H2,1-3H3
• InChIKey: VYTWILIMJZRKLD-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 3425459) is 1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)C2c2cccc(OCCC(C)C)c2)o1.

What is the InChIKey of 1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is VYTWILIMJZRKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-18(2)14-15-33-22-11-7-10-21(16-22)25-24(26(30)23-13-12-19(3)34-23)27(31)28(32)29(25)17-20-8-5-4-6-9-20/h4-13,16,18,25,31H,14-15,17H2,1-3H3.

What are the key properties of 1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 459.54 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3425459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).