(4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

C29H27ClFNO5 — CID 108680411

About (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108680411) has the molecular formula C29H27ClFNO5 and a molecular weight of 523.99 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108680411
• Molecular Formula: C29H27ClFNO5
• Molecular Weight: 523.99 g/mol
• Exact Mass: 523.16
• IUPAC Name: (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)C)c(OC)cc3C)C2c2ccccc2F)cc1Cl
• InChI: InChI=1S/C29H27ClFNO5/c1-15(2)19-14-20(16(3)12-24(19)37-5)27(33)25-26(18-8-6-7-9-22(18)31)32(29(35)28(25)34)17-10-11-23(36-4)21(30)13-17/h6-15,26,33H,1-5H3/b27-25+
• InChIKey: XBITVOUADGVKTE-IMVLJIQESA-N
• XLogP: 6.55
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.99
LogP ≤ 5	6.55
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)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108680411) is (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)C)c(OC)cc3C)C2c2ccccc2F)cc1Cl.

What is the InChIKey of (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is XBITVOUADGVKTE-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27ClFNO5/c1-15(2)19-14-20(16(3)12-24(19)37-5)27(33)25-26(18-8-6-7-9-22(18)31)32(29(35)28(25)34)17-10-11-23(36-4)21(30)13-17/h6-15,26,33H,1-5H3/b27-25+.

What are the key properties of (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 523.99 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108680411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).