(4Z)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione

C29H21F2NO4 — CID 108675837

About (4Z)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108675837) has the molecular formula C29H21F2NO4 and a molecular weight of 485.49 g/mol. Its IUPAC name is (4Z)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108675837
• Molecular Formula: C29H21F2NO4
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.14
• IUPAC Name: (4Z)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(F)c(F)c2)c1
• InChI: InChI=1S/C29H21F2NO4/c1-2-36-20-10-5-9-18(15-20)26-25(27(33)22-12-6-8-17-7-3-4-11-21(17)22)28(34)29(35)32(26)19-13-14-23(30)24(31)16-19/h3-16,26,33H,2H2,1H3/b27-25-
• InChIKey: OBWOERBVMAPLHM-RFBIWTDZSA-N
• XLogP: 6.14
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (CID 108675837) is (4Z)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(F)c(F)c2)c1.

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

The InChIKey is OBWOERBVMAPLHM-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H21F2NO4/c1-2-36-20-10-5-9-18(15-20)26-25(27(33)22-12-6-8-17-7-3-4-11-21(17)22)28(34)29(35)32(26)19-13-14-23(30)24(31)16-19/h3-16,26,33H,2H2,1H3/b27-25-.

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

(4Z)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 485.49 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108675837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).