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

C31H31ClN2O3 — CID 108706993

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

(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108706993) has the molecular formula C31H31ClN2O3 and a molecular weight of 515.05 g/mol. Its IUPAC name is (4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108706993
• Molecular Formula: C31H31ClN2O3
• Molecular Weight: 515.05 g/mol
• Exact Mass: 514.20
• IUPAC Name: (4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CN(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2CCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C31H31ClN2O3/c1-33(2)26-15-11-22(12-16-26)28-27(29(35)24-10-9-21-5-3-4-6-23(21)19-24)30(36)31(37)34(28)18-17-20-7-13-25(32)14-8-20/h7-16,19,28,35H,3-6,17-18H2,1-2H3/b29-27-
• InChIKey: HBAPOWCBFJCBMQ-OHYPFYFLSA-N
• XLogP: 5.95
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.05
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108706993) is (4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is CN(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2CCc2ccc(Cl)cc2)cc1.

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

The InChIKey is HBAPOWCBFJCBMQ-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H31ClN2O3/c1-33(2)26-15-11-22(12-16-26)28-27(29(35)24-10-9-21-5-3-4-6-23(21)19-24)30(36)31(37)34(28)18-17-20-7-13-25(32)14-8-20/h7-16,19,28,35H,3-6,17-18H2,1-2H3/b29-27-.

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

(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 515.05 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[2-(4-chlorophenyl)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108706993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).