3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide

C27H24N4O4 — CID 68682990

About 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide

3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide (PubChem CID 68682990) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide
• PubChem CID: 68682990
• Molecular Formula: C27H24N4O4
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.18
• IUPAC Name: 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide
• SMILES: CC1(C)OC(=O)c2ccc(NC(=O)C=Cc3cccc(Oc4ccnc(C5=NCCN5)c4)c3)cc21
• InChI: InChI=1S/C27H24N4O4/c1-27(2)22-15-18(7-8-21(22)26(33)35-27)31-24(32)9-6-17-4-3-5-19(14-17)34-20-10-11-28-23(16-20)25-29-12-13-30-25/h3-11,14-16H,12-13H2,1-2H3,(H,29,30)(H,31,32)
• InChIKey: CZTVXAMJPACHIE-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 101.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide?

The IUPAC name of 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide (CID 68682990) is 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide.

What is the SMILES notation for 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide?

The canonical SMILES for 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide is CC1(C)OC(=O)c2ccc(NC(=O)C=Cc3cccc(Oc4ccnc(C5=NCCN5)c4)c3)cc21.

What is the InChIKey of 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide?

The InChIKey is CZTVXAMJPACHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-27(2)22-15-18(7-8-21(22)26(33)35-27)31-24(32)9-6-17-4-3-5-19(14-17)34-20-10-11-28-23(16-20)25-29-12-13-30-25/h3-11,14-16H,12-13H2,1-2H3,(H,29,30)(H,31,32).

What are the key properties of 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide?

3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide has a molecular weight of 468.51 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)prop-2-enamide is sourced from PubChem (CID 68682990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).