(4E)-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione

C30H29FN2O6 — CID 108705005

About (4E)-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108705005) has the molecular formula C30H29FN2O6 and a molecular weight of 532.57 g/mol. Its IUPAC name is (4E)-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108705005
• Molecular Formula: C30H29FN2O6
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.20
• IUPAC Name: (4E)-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2Cc2ccc(F)cc2)ccc1OC
• InChI: InChI=1S/C30H29FN2O6/c1-4-38-25-16-19(7-12-24(25)37-3)27-26(28(34)20-8-11-23-22(15-20)32(2)13-14-39-23)29(35)30(36)33(27)17-18-5-9-21(31)10-6-18/h5-12,15-16,27,34H,4,13-14,17H2,1-3H3/b28-26+
• InChIKey: CVFMMQZALHXXAG-BYCLXTJYSA-N
• XLogP: 4.68
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione (CID 108705005) is (4E)-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2Cc2ccc(F)cc2)ccc1OC.

What is the InChIKey of (4E)-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is CVFMMQZALHXXAG-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H29FN2O6/c1-4-38-25-16-19(7-12-24(25)37-3)27-26(28(34)20-8-11-23-22(15-20)32(2)13-14-39-23)29(35)30(36)33(27)17-18-5-9-21(31)10-6-18/h5-12,15-16,27,34H,4,13-14,17H2,1-3H3/b28-26+.

What are the key properties of (4E)-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione?

(4E)-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 532.57 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108705005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).