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

C31H30F2N2O3 — CID 108711108

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

(4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108711108) has the molecular formula C31H30F2N2O3 and a molecular weight of 516.59 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108711108
• Molecular Formula: C31H30F2N2O3
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.22
• IUPAC Name: (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2c2ccc(F)cc2F)cc1
• InChI: InChI=1S/C31H30F2N2O3/c1-3-34(4-2)24-14-11-20(12-15-24)28-27(29(36)22-10-9-19-7-5-6-8-21(19)17-22)30(37)31(38)35(28)26-16-13-23(32)18-25(26)33/h9-18,28,36H,3-8H2,1-2H3/b29-27-
• InChIKey: CNTXEXSEYUOBSN-OHYPFYFLSA-N
• XLogP: 6.32
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	6.32
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)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108711108) is (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2c2ccc(F)cc2F)cc1.

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

The InChIKey is CNTXEXSEYUOBSN-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H30F2N2O3/c1-3-34(4-2)24-14-11-20(12-15-24)28-27(29(36)22-10-9-19-7-5-6-8-21(19)17-22)30(37)31(38)35(28)26-16-13-23(32)18-25(26)33/h9-18,28,36H,3-8H2,1-2H3/b29-27-.

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

(4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 516.59 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108711108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).