(4E)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C27H24ClFN2O5 — CID 108706005

About (4E)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108706005) has the molecular formula C27H24ClFN2O5 and a molecular weight of 510.95 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 108706005
• Molecular Formula: C27H24ClFN2O5
• Molecular Weight: 510.95 g/mol
• Exact Mass: 510.14
• IUPAC Name: (4E)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(F)ccc3OC)C2c2ccc(N(C)C)cc2)cc1Cl
• InChI: InChI=1S/C27H24ClFN2O5/c1-30(2)17-8-5-15(6-9-17)24-23(25(32)19-13-16(29)7-11-21(19)35-3)26(33)27(34)31(24)18-10-12-22(36-4)20(28)14-18/h5-14,24,32H,1-4H3/b25-23+
• InChIKey: FCLODHRJPHYUIC-WJTDDFOZSA-N
• XLogP: 5.19
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.95
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (4E)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108706005) is (4E)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(F)ccc3OC)C2c2ccc(N(C)C)cc2)cc1Cl.

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

The InChIKey is FCLODHRJPHYUIC-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24ClFN2O5/c1-30(2)17-8-5-15(6-9-17)24-23(25(32)19-13-16(29)7-11-21(19)35-3)26(33)27(34)31(24)18-10-12-22(36-4)20(28)14-18/h5-14,24,32H,1-4H3/b25-23+.

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

(4E)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 510.95 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108706005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).