(4Z)-1-(3,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione

C24H18F2N2O5 — CID 108653499

About (4Z)-1-(3,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(3,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108653499) has the molecular formula C24H18F2N2O5 and a molecular weight of 452.41 g/mol. Its IUPAC name is (4Z)-1-(3,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108653499
• Molecular Formula: C24H18F2N2O5
• Molecular Weight: 452.41 g/mol
• Exact Mass: 452.12
• IUPAC Name: (4Z)-1-(3,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(c4ccc(F)c(F)c4)C3c3ccco3)cc21
• InChI: InChI=1S/C24H18F2N2O5/c1-27-8-10-33-18-7-4-13(11-17(18)27)22(29)20-21(19-3-2-9-32-19)28(24(31)23(20)30)14-5-6-15(25)16(26)12-14/h2-7,9,11-12,21,29H,8,10H2,1H3/b22-20-
• InChIKey: MTQNDSGCOALHHT-XDOYNYLZSA-N
• XLogP: 4.01
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.41
LogP ≤ 5	4.01
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 (4Z)-1-(3,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione (CID 108653499) is (4Z)-1-(3,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(3,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(3,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione is CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(c4ccc(F)c(F)c4)C3c3ccco3)cc21.

What is the InChIKey of (4Z)-1-(3,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is MTQNDSGCOALHHT-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H18F2N2O5/c1-27-8-10-33-18-7-4-13(11-17(18)27)22(29)20-21(19-3-2-9-32-19)28(24(31)23(20)30)14-5-6-15(25)16(26)12-14/h2-7,9,11-12,21,29H,8,10H2,1H3/b22-20-.

What are the key properties of (4Z)-1-(3,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione?

(4Z)-1-(3,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 452.41 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108653499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).