(4Z)-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

C30H28F2N2O4 — CID 108711237

About (4Z)-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

(4Z)-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (PubChem CID 108711237) has the molecular formula C30H28F2N2O4 and a molecular weight of 518.56 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108711237
• Molecular Formula: C30H28F2N2O4
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.20
• IUPAC Name: (4Z)-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2c2cc(F)ccc2F)cc1
• InChI: InChI=1S/C30H28F2N2O4/c1-3-33(4-2)22-11-7-18(8-12-22)27-26(28(35)20-9-14-25-19(16-20)6-5-15-38-25)29(36)30(37)34(27)24-17-21(31)10-13-23(24)32/h7-14,16-17,27,35H,3-6,15H2,1-2H3/b28-26-
• InChIKey: VFAYLBQURJNMJQ-SGEDCAFJSA-N
• XLogP: 5.76
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	5.76
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-(2,5-difluorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (CID 108711237) is (4Z)-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2c2cc(F)ccc2F)cc1.

What is the InChIKey of (4Z)-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The InChIKey is VFAYLBQURJNMJQ-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H28F2N2O4/c1-3-33(4-2)22-11-7-18(8-12-22)27-26(28(35)20-9-14-25-19(16-20)6-5-15-38-25)29(36)30(37)34(27)24-17-21(31)10-13-23(24)32/h7-14,16-17,27,35H,3-6,15H2,1-2H3/b28-26-.

What are the key properties of (4Z)-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

(4Z)-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione has a molecular weight of 518.56 g/mol, XLogP of 5.76, 6 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-(2,5-difluorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108711237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).