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

C33H29NO5 — CID 108719674

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

(4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108719674) has the molecular formula C33H29NO5 and a molecular weight of 519.60 g/mol. Its IUPAC name is (4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108719674
• Molecular Formula: C33H29NO5
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.20
• IUPAC Name: (4Z)-1-(1,3-benzodioxol-5-ylmethyl)-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)N2Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C33H29NO5/c1-33(2,3)23-14-12-22(13-15-23)29-28(30(35)25-10-6-8-21-7-4-5-9-24(21)25)31(36)32(37)34(29)18-20-11-16-26-27(17-20)39-19-38-26/h4-17,29,35H,18-19H2,1-3H3/b30-28-
• InChIKey: CMXIAMIAOQKCPG-HYOGKJQXSA-N
• XLogP: 6.49
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
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-ylmethyl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (CID 108719674) is (4Z)-1-(1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(1,3-benzodioxol-5-ylmethyl)-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)N2Cc2ccc3c(c2)OCO3)cc1.

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

The InChIKey is CMXIAMIAOQKCPG-HYOGKJQXSA-N. The full InChI is InChI=1S/C33H29NO5/c1-33(2,3)23-14-12-22(13-15-23)29-28(30(35)25-10-6-8-21-7-4-5-9-24(21)25)31(36)32(37)34(29)18-20-11-16-26-27(17-20)39-19-38-26/h4-17,29,35H,18-19H2,1-3H3/b30-28-.

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

(4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 519.60 g/mol, XLogP of 6.49, 4 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-ylmethyl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).