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

C32H27NO5 — CID 108717675

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

(4Z)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108717675) has the molecular formula C32H27NO5 and a molecular weight of 505.57 g/mol. Its IUPAC name is (4Z)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108717675
• Molecular Formula: C32H27NO5
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.19
• IUPAC Name: (4Z)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CC(C)(C)c1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C32H27NO5/c1-32(2,3)21-13-11-20(12-14-21)28-27(29(34)24-10-6-8-19-7-4-5-9-23(19)24)30(35)31(36)33(28)22-15-16-25-26(17-22)38-18-37-25/h4-17,28,34H,18H2,1-3H3/b29-27-
• InChIKey: NNDJKBVCVHIGFL-OHYPFYFLSA-N
• XLogP: 6.49
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (CID 108717675) is (4Z)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is CC(C)(C)c1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc3c(c2)OCO3)cc1.

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

The InChIKey is NNDJKBVCVHIGFL-OHYPFYFLSA-N. The full InChI is InChI=1S/C32H27NO5/c1-32(2,3)21-13-11-20(12-14-21)28-27(29(34)24-10-6-8-19-7-4-5-9-23(19)24)30(35)31(36)33(28)22-15-16-25-26(17-22)38-18-37-25/h4-17,28,34H,18H2,1-3H3/b29-27-.

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

(4Z)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 505.57 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108717675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).