(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C31H25NO6 — CID 108720566

About (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108720566) has the molecular formula C31H25NO6 and a molecular weight of 507.54 g/mol. Its IUPAC name is (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108720566
• Molecular Formula: C31H25NO6
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.17
• IUPAC Name: (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CC(C)Oc1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C31H25NO6/c1-18(2)38-24-12-9-20(10-13-24)28-27(29(33)22-8-7-19-5-3-4-6-21(19)15-22)30(34)31(35)32(28)23-11-14-25-26(16-23)37-17-36-25/h3-16,18,28,33H,17H2,1-2H3/b29-27-
• InChIKey: MYZUULGQUGDNSD-OHYPFYFLSA-N
• XLogP: 5.98
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108720566) is (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CC(C)Oc1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is MYZUULGQUGDNSD-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H25NO6/c1-18(2)38-24-12-9-20(10-13-24)28-27(29(33)22-8-7-19-5-3-4-6-21(19)15-22)30(34)31(35)32(28)23-11-14-25-26(16-23)37-17-36-25/h3-16,18,28,33H,17H2,1-2H3/b29-27-.

What are the key properties of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 507.54 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108720566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).