(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione

C29H27ClF2N2O4 — CID 108710120

About (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108710120) has the molecular formula C29H27ClF2N2O4 and a molecular weight of 540.99 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione
• PubChem CID: 108710120
• Molecular Formula: C29H27ClF2N2O4
• Molecular Weight: 540.99 g/mol
• Exact Mass: 540.16
• IUPAC Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(\O)c3cc(C)cc(Cl)c3OC)C(=O)C(=O)N2c2ccc(F)c(F)c2)cc1
• InChI: InChI=1S/C29H27ClF2N2O4/c1-5-33(6-2)18-9-7-17(8-10-18)25-24(26(35)20-13-16(3)14-21(30)28(20)38-4)27(36)29(37)34(25)19-11-12-22(31)23(32)15-19/h7-15,25,35H,5-6H2,1-4H3/b26-24+
• InChIKey: JLBHCWBCNRHAIM-SHHOIMCASA-N
• XLogP: 6.41
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.99
LogP ≤ 5	6.41
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 (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione (CID 108710120) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3cc(C)cc(Cl)c3OC)C(=O)C(=O)N2c2ccc(F)c(F)c2)cc1.

What is the InChIKey of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione?

The InChIKey is JLBHCWBCNRHAIM-SHHOIMCASA-N. The full InChI is InChI=1S/C29H27ClF2N2O4/c1-5-33(6-2)18-9-7-17(8-10-18)25-24(26(35)20-13-16(3)14-21(30)28(20)38-4)27(36)29(37)34(25)19-11-12-22(31)23(32)15-19/h7-15,25,35H,5-6H2,1-4H3/b26-24+.

What are the key properties of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione?

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 540.99 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108710120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).