(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

C29H28ClNO6 — CID 108676457

About (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108676457) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108676457
• Molecular Formula: C29H28ClNO6
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.16
• IUPAC Name: (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(OC)c3)C2c2ccc(O)c(Cl)c2)cc1
• InChI: InChI=1S/C29H28ClNO6/c1-3-4-5-15-37-21-12-9-18(10-13-21)27(33)25-26(19-11-14-24(32)23(30)16-19)31(29(35)28(25)34)20-7-6-8-22(17-20)36-2/h6-14,16-17,26,32-33H,3-5,15H2,1-2H3/b27-25-
• InChIKey: AYEYDMQPIIVJOR-RFBIWTDZSA-N
• XLogP: 6.25
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108676457) is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(OC)c3)C2c2ccc(O)c(Cl)c2)cc1.

What is the InChIKey of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is AYEYDMQPIIVJOR-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H28ClNO6/c1-3-4-5-15-37-21-12-9-18(10-13-21)27(33)25-26(19-11-14-24(32)23(30)16-19)31(29(35)28(25)34)20-7-6-8-22(17-20)36-2/h6-14,16-17,26,32-33H,3-5,15H2,1-2H3/b27-25-.

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

(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 522.00 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108676457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).