2-amino-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-methylimidazol-4-one

C27H28FN3O2 — CID 143700840

About 2-amino-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-methylimidazol-4-one

2-amino-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-methylimidazol-4-one (PubChem CID 143700840) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-amino-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-methylimidazol-4-one.

Molecular Properties

• Compound Name: 2-amino-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-methylimidazol-4-one
• PubChem CID: 143700840
• Molecular Formula: C27H28FN3O2
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.22
• IUPAC Name: 2-amino-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-methylimidazol-4-one
• SMILES: C=C/C(=C\C=C/C)c1cc(C2(c3ccc4c(c3)CC(C)(C)O4)N=C(N)N(C)C2=O)ccc1F
• InChI: InChI=1S/C27H28FN3O2/c1-6-8-9-17(7-2)21-15-20(10-12-22(21)28)27(24(32)31(5)25(29)30-27)19-11-13-23-18(14-19)16-26(3,4)33-23/h6-15H,2,16H2,1,3-5H3,(H2,29,30)/b8-6-,17-9+
• InChIKey: WVRHWUZYZVTSFU-DZCRTHFOSA-N
• XLogP: 4.72
• TPSA: 67.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-methylimidazol-4-one?

The IUPAC name of 2-amino-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-methylimidazol-4-one (CID 143700840) is 2-amino-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-methylimidazol-4-one.

What is the SMILES notation for 2-amino-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-methylimidazol-4-one?

The canonical SMILES for 2-amino-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-methylimidazol-4-one is C=C/C(=C\C=C/C)c1cc(C2(c3ccc4c(c3)CC(C)(C)O4)N=C(N)N(C)C2=O)ccc1F.

What is the InChIKey of 2-amino-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-methylimidazol-4-one?

The InChIKey is WVRHWUZYZVTSFU-DZCRTHFOSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-6-8-9-17(7-2)21-15-20(10-12-22(21)28)27(24(32)31(5)25(29)30-27)19-11-13-23-18(14-19)16-26(3,4)33-23/h6-15H,2,16H2,1,3-5H3,(H2,29,30)/b8-6-,17-9+.

What are the key properties of 2-amino-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-methylimidazol-4-one?

2-amino-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-methylimidazol-4-one has a molecular weight of 445.54 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-[4-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 143700840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).