5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C27H32ClFN2O4 — CID 4532854

About 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 4532854) has the molecular formula C27H32ClFN2O4 and a molecular weight of 503.01 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 4532854
• Molecular Formula: C27H32ClFN2O4
• Molecular Weight: 503.01 g/mol
• Exact Mass: 502.20
• IUPAC Name: 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(OC(C)C)c(F)c2)C1c1cccc(Cl)c1
• InChI: InChI=1S/C27H32ClFN2O4/c1-5-30(6-2)13-8-14-31-24(18-9-7-10-20(28)15-18)23(26(33)27(31)34)25(32)19-11-12-22(21(29)16-19)35-17(3)4/h7,9-12,15-17,24,32H,5-6,8,13-14H2,1-4H3
• InChIKey: HLKMEFQKAZBRAB-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.01
LogP ≤ 5	5.42
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 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 4532854) is 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(OC(C)C)c(F)c2)C1c1cccc(Cl)c1.

What is the InChIKey of 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is HLKMEFQKAZBRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN2O4/c1-5-30(6-2)13-8-14-31-24(18-9-7-10-20(28)15-18)23(26(33)27(31)34)25(32)19-11-12-22(21(29)16-19)35-17(3)4/h7,9-12,15-17,24,32H,5-6,8,13-14H2,1-4H3.

What are the key properties of 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 503.01 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4532854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).