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

C29H29ClN2O4 — CID 6192074

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

(4E)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 6192074) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is (4E)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6192074
• Molecular Formula: C29H29ClN2O4
• Molecular Weight: 505.01 g/mol
• Exact Mass: 504.18
• IUPAC Name: (4E)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C29H29ClN2O4/c1-19-7-4-5-8-22(19)18-36-24-13-11-20(12-14-24)27(33)25-26(21-9-6-10-23(30)17-21)32(16-15-31(2)3)29(35)28(25)34/h4-14,17,26,33H,15-16,18H2,1-3H3/b27-25+
• InChIKey: BWEPHAJBKOUIFC-IMVLJIQESA-N
• XLogP: 5.21
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.01
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (4E)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (CID 6192074) is (4E)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(Cl)c2)cc1.

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

The InChIKey is BWEPHAJBKOUIFC-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-19-7-4-5-8-22(19)18-36-24-13-11-20(12-14-24)27(33)25-26(21-9-6-10-23(30)17-21)32(16-15-31(2)3)29(35)28(25)34/h4-14,17,26,33H,15-16,18H2,1-3H3/b27-25+.

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

(4E)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 505.01 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6192074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).