(4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C35H33NO6 — CID 108689488

About (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108689488) has the molecular formula C35H33NO6 and a molecular weight of 563.65 g/mol. Its IUPAC name is (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108689488
• Molecular Formula: C35H33NO6
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.23
• IUPAC Name: (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C2c2ccc(OC)cc2)c1
• InChI: InChI=1S/C35H33NO6/c1-4-41-29-12-8-11-25(20-29)21-36-32(26-13-16-28(40-3)17-14-26)31(34(38)35(36)39)33(37)27-15-18-30(23(2)19-27)42-22-24-9-6-5-7-10-24/h5-20,32,37H,4,21-22H2,1-3H3/b33-31-
• InChIKey: NBGIDQHIANMCFU-FPODKLOTSA-N
• XLogP: 6.60
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	6.60
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-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108689488) is (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C2c2ccc(OC)cc2)c1.

What is the InChIKey of (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is NBGIDQHIANMCFU-FPODKLOTSA-N. The full InChI is InChI=1S/C35H33NO6/c1-4-41-29-12-8-11-25(20-29)21-36-32(26-13-16-28(40-3)17-14-26)31(34(38)35(36)39)33(37)27-15-18-30(23(2)19-27)42-22-24-9-6-5-7-10-24/h5-20,32,37H,4,21-22H2,1-3H3/b33-31-.

What are the key properties of (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 563.65 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108689488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).