(4E)-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C29H28F2N2O4 — CID 108668649

About (4E)-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108668649) has the molecular formula C29H28F2N2O4 and a molecular weight of 506.55 g/mol. Its IUPAC name is (4E)-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108668649
• Molecular Formula: C29H28F2N2O4
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.20
• IUPAC Name: (4E)-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccc(N(C)C)cc2)cc1C
• InChI: InChI=1S/C29H28F2N2O4/c1-5-14-37-24-13-8-19(15-17(24)2)27(34)25-26(18-6-9-20(10-7-18)32(3)4)33(29(36)28(25)35)21-11-12-22(30)23(31)16-21/h6-13,15-16,26,34H,5,14H2,1-4H3/b27-25+
• InChIKey: MOZRGTQUBBNYCB-IMVLJIQESA-N
• XLogP: 5.75
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	5.75
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)-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108668649) is (4E)-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccc(N(C)C)cc2)cc1C.

What is the InChIKey of (4E)-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is MOZRGTQUBBNYCB-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28F2N2O4/c1-5-14-37-24-13-8-19(15-17(24)2)27(34)25-26(18-6-9-20(10-7-18)32(3)4)33(29(36)28(25)35)21-11-12-22(30)23(31)16-21/h6-13,15-16,26,34H,5,14H2,1-4H3/b27-25+.

What are the key properties of (4E)-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 506.55 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108668649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).