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

C31H31NO6 — CID 108698057

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

(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108698057) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108698057
• Molecular Formula: C31H31NO6
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.22
• IUPAC Name: (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C31H31NO6/c1-36-24-13-11-21(12-14-24)28-27(29(33)23-10-9-20-6-4-5-7-22(20)17-23)30(34)31(35)32(28)18-19-8-15-25(37-2)26(16-19)38-3/h8-17,28,33H,4-7,18H2,1-3H3/b29-27-
• InChIKey: AYSOMQNSDKKGQO-OHYPFYFLSA-N
• XLogP: 5.21
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.21
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-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108698057) is (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is AYSOMQNSDKKGQO-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H31NO6/c1-36-24-13-11-21(12-14-24)28-27(29(33)23-10-9-20-6-4-5-7-22(20)17-23)30(34)31(35)32(28)18-19-8-15-25(37-2)26(16-19)38-3/h8-17,28,33H,4-7,18H2,1-3H3/b29-27-.

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

(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 513.59 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108698057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).