(4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

C31H32F2N2O4 — CID 108711113

About (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108711113) has the molecular formula C31H32F2N2O4 and a molecular weight of 534.60 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108711113
• Molecular Formula: C31H32F2N2O4
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.23
• IUPAC Name: (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(/O)c3ccc(OC)c(C(C)C)c3)C(=O)C(=O)N2c2ccc(F)cc2F)cc1
• InChI: InChI=1S/C31H32F2N2O4/c1-6-34(7-2)22-12-8-19(9-13-22)28-27(29(36)20-10-15-26(39-5)23(16-20)18(3)4)30(37)31(38)35(28)25-14-11-21(32)17-24(25)33/h8-18,28,36H,6-7H2,1-5H3/b29-27-
• InChIKey: YZQUTTRSERMQCT-OHYPFYFLSA-N
• XLogP: 6.57
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108711113) is (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccc(OC)c(C(C)C)c3)C(=O)C(=O)N2c2ccc(F)cc2F)cc1.

What is the InChIKey of (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is YZQUTTRSERMQCT-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H32F2N2O4/c1-6-34(7-2)22-12-8-19(9-13-22)28-27(29(36)20-10-15-26(39-5)23(16-20)18(3)4)30(37)31(38)35(28)25-14-11-21(32)17-24(25)33/h8-18,28,36H,6-7H2,1-5H3/b29-27-.

What are the key properties of (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

(4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 534.60 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108711113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).