(4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione

C27H28N2O5 — CID 6238004

About (4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione

(4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 6238004) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6238004
• Molecular Formula: C27H28N2O5
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.20
• IUPAC Name: (4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(/C(O)=C3/C(=O)C(=O)N(CCN(C)C)C3c3ccco3)cc2)c1
• InChI: InChI=1S/C27H28N2O5/c1-18-6-4-7-19(16-18)17-34-21-11-9-20(10-12-21)25(30)23-24(22-8-5-15-33-22)29(14-13-28(2)3)27(32)26(23)31/h4-12,15-16,24,30H,13-14,17H2,1-3H3/b25-23-
• InChIKey: JVAIAQYCPKPPIQ-BZZOAKBMSA-N
• XLogP: 4.15
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (CID 6238004) is (4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(/C(O)=C3/C(=O)C(=O)N(CCN(C)C)C3c3ccco3)cc2)c1.

What is the InChIKey of (4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is JVAIAQYCPKPPIQ-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-18-6-4-7-19(16-18)17-34-21-11-9-20(10-12-21)25(30)23-24(22-8-5-15-33-22)29(14-13-28(2)3)27(32)26(23)31/h4-12,15-16,24,30H,13-14,17H2,1-3H3/b25-23-.

What are the key properties of (4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

(4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 460.53 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6238004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).