(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

C27H21F2NO3 — CID 108638010

About (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108638010) has the molecular formula C27H21F2NO3 and a molecular weight of 445.47 g/mol. Its IUPAC name is (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 108638010
• Molecular Formula: C27H21F2NO3
• Molecular Weight: 445.47 g/mol
• Exact Mass: 445.15
• IUPAC Name: (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccccc2)/C1=C(/O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C27H21F2NO3/c28-21-13-12-20(15-22(21)29)30-24(17-7-2-1-3-8-17)23(26(32)27(30)33)25(31)19-11-10-16-6-4-5-9-18(16)14-19/h1-3,7-8,10-15,24,31H,4-6,9H2/b25-23-
• InChIKey: RMCZXZCKILOGNT-BZZOAKBMSA-N
• XLogP: 5.47
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.47
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108638010) is (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccccc2)/C1=C(/O)c1ccc2c(c1)CCCC2.

What is the InChIKey of (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?

The InChIKey is RMCZXZCKILOGNT-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H21F2NO3/c28-21-13-12-20(15-22(21)29)30-24(17-7-2-1-3-8-17)23(26(32)27(30)33)25(31)19-11-10-16-6-4-5-9-18(16)14-19/h1-3,7-8,10-15,24,31H,4-6,9H2/b25-23-.

What are the key properties of (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?

(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 445.47 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108638010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).