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

C29H21F2NO5 — CID 108655702

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

(4Z)-1-(2,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108655702) has the molecular formula C29H21F2NO5 and a molecular weight of 501.49 g/mol. Its IUPAC name is (4Z)-1-(2,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(2,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108655702
• Molecular Formula: C29H21F2NO5
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.14
• IUPAC Name: (4Z)-1-(2,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3F)C2c2ccco2)ccc1OCc1ccccc1
• InChI: InChI=1S/C29H21F2NO5/c1-17-14-19(9-12-23(17)37-16-18-6-3-2-4-7-18)27(33)25-26(24-8-5-13-36-24)32(29(35)28(25)34)22-11-10-20(30)15-21(22)31/h2-15,26,33H,16H2,1H3/b27-25-
• InChIKey: IBCKVRUMBMNHPR-RFBIWTDZSA-N
• XLogP: 6.07
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	6.07
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)-1-(2,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(2,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108655702) is (4Z)-1-(2,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(2,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3F)C2c2ccco2)ccc1OCc1ccccc1.

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

The InChIKey is IBCKVRUMBMNHPR-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H21F2NO5/c1-17-14-19(9-12-23(17)37-16-18-6-3-2-4-7-18)27(33)25-26(24-8-5-13-36-24)32(29(35)28(25)34)22-11-10-20(30)15-21(22)31/h2-15,26,33H,16H2,1H3/b27-25-.

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

(4Z)-1-(2,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 501.49 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(2,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108655702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).