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

C27H22FNO4 — CID 108616449

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

(4Z)-1-(4-fluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108616449) has the molecular formula C27H22FNO4 and a molecular weight of 443.47 g/mol. Its IUPAC name is (4Z)-1-(4-fluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(4-fluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108616449
• Molecular Formula: C27H22FNO4
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.15
• IUPAC Name: (4Z)-1-(4-fluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2ccc(F)cc2)C(c2ccc(O)cc2)/C1=C(/O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C27H22FNO4/c28-20-9-11-21(12-10-20)29-24(17-7-13-22(30)14-8-17)23(26(32)27(29)33)25(31)19-6-5-16-3-1-2-4-18(16)15-19/h5-15,24,30-31H,1-4H2/b25-23-
• InChIKey: WPGWOWRTZWUOIS-BZZOAKBMSA-N
• XLogP: 5.04
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
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-(4-fluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(4-fluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108616449) is (4Z)-1-(4-fluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(4-fluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)cc2)C(c2ccc(O)cc2)/C1=C(/O)c1ccc2c(c1)CCCC2.

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

The InChIKey is WPGWOWRTZWUOIS-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H22FNO4/c28-20-9-11-21(12-10-20)29-24(17-7-13-22(30)14-8-17)23(26(32)27(29)33)25(31)19-6-5-16-3-1-2-4-18(16)15-19/h5-15,24,30-31H,1-4H2/b25-23-.

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

(4Z)-1-(4-fluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 443.47 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(4-fluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108616449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).