1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C31H27NO7 — CID 108717711

About 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108717711) has the molecular formula C31H27NO7 and a molecular weight of 525.56 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 108717711
• Molecular Formula: C31H27NO7
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.18
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc5c(c4)OCO5)C3c3ccc(C(C)(C)C)cc3)oc12
• InChI: InChI=1S/C31H27NO7/c1-31(2,3)19-10-8-17(9-11-19)26-25(27(33)24-14-18-6-5-7-22(36-4)29(18)39-24)28(34)30(35)32(26)20-12-13-21-23(15-20)38-16-37-21/h5-15,26,34H,16H2,1-4H3
• InChIKey: LUXHKCVUFCSVJF-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 98.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 108717711) is 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc5c(c4)OCO5)C3c3ccc(C(C)(C)C)cc3)oc12.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is LUXHKCVUFCSVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO7/c1-31(2,3)19-10-8-17(9-11-19)26-25(27(33)24-14-18-6-5-7-22(36-4)29(18)39-24)28(34)30(35)32(26)20-12-13-21-23(15-20)38-16-37-21/h5-15,26,34H,16H2,1-4H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 525.56 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108717711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).