(4E)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

C30H27NO7 — CID 108700857

About (4E)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108700857) has the molecular formula C30H27NO7 and a molecular weight of 513.55 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108700857
• Molecular Formula: C30H27NO7
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.18
• IUPAC Name: (4E)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2c2ccc3c(c2)OCO3)cc1OC
• InChI: InChI=1S/C30H27NO7/c1-35-22-11-9-19(14-24(22)36-2)27-26(28(32)20-8-7-17-5-3-4-6-18(17)13-20)29(33)30(34)31(27)21-10-12-23-25(15-21)38-16-37-23/h7-15,27,32H,3-6,16H2,1-2H3/b28-26+
• InChIKey: WUCBZUXIJLEETR-BYCLXTJYSA-N
• XLogP: 4.94
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (4E)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108700857) is (4E)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2c2ccc3c(c2)OCO3)cc1OC.

What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is WUCBZUXIJLEETR-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H27NO7/c1-35-22-11-9-19(14-24(22)36-2)27-26(28(32)20-8-7-17-5-3-4-6-18(17)13-20)29(33)30(34)31(27)21-10-12-23-25(15-21)38-16-37-23/h7-15,27,32H,3-6,16H2,1-2H3/b28-26+.

What are the key properties of (4E)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 513.55 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108700857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).