(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C29H29ClN2O4 — CID 108679641

About (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108679641) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108679641
• Molecular Formula: C29H29ClN2O4
• Molecular Weight: 505.01 g/mol
• Exact Mass: 504.18
• IUPAC Name: (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccc(C(C)C)cc2)cc1Cl
• InChI: InChI=1S/C29H29ClN2O4/c1-17(2)18-6-8-19(9-7-18)26-25(27(33)20-10-15-24(36-5)23(30)16-20)28(34)29(35)32(26)22-13-11-21(12-14-22)31(3)4/h6-17,26,33H,1-5H3/b27-25-
• InChIKey: JPTLXIKDMLVOPW-RFBIWTDZSA-N
• XLogP: 6.16
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.01
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108679641) is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccc(C(C)C)cc2)cc1Cl.

What is the InChIKey of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is JPTLXIKDMLVOPW-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-17(2)18-6-8-19(9-7-18)26-25(27(33)20-10-15-24(36-5)23(30)16-20)28(34)29(35)32(26)22-13-11-21(12-14-22)31(3)4/h6-17,26,33H,1-5H3/b27-25-.

What are the key properties of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 505.01 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108679641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).