(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C29H29ClN2O5 — CID 108668859

About (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108668859) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108668859
• Molecular Formula: C29H29ClN2O5
• Molecular Weight: 521.01 g/mol
• Exact Mass: 520.18
• IUPAC Name: (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N(CC)CC)cc3)C2c2ccc(O)cc2)ccc1Cl
• InChI: InChI=1S/C29H29ClN2O5/c1-4-31(5-2)20-10-12-21(13-11-20)32-26(18-7-14-22(33)15-8-18)25(28(35)29(32)36)27(34)19-9-16-23(30)24(17-19)37-6-3/h7-17,26,33-34H,4-6H2,1-3H3/b27-25-
• InChIKey: PESBFWHCOABUPG-RFBIWTDZSA-N
• XLogP: 5.92
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108668859) is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N(CC)CC)cc3)C2c2ccc(O)cc2)ccc1Cl.

What is the InChIKey of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is PESBFWHCOABUPG-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c1-4-31(5-2)20-10-12-21(13-11-20)32-26(18-7-14-22(33)15-8-18)25(28(35)29(32)36)27(34)19-9-16-23(30)24(17-19)37-6-3/h7-17,26,33-34H,4-6H2,1-3H3/b27-25-.

What are the key properties of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 521.01 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108668859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).