2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one

C29H28N4O6 — CID 136659248

About 2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one

2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 136659248) has the molecular formula C29H28N4O6 and a molecular weight of 528.57 g/mol. Its IUPAC name is 2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
• PubChem CID: 136659248
• Molecular Formula: C29H28N4O6
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.20
• IUPAC Name: 2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
• SMILES: COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCn4c(O)c(-c5ccccc5)[nH]c4=O)c(C)c3)nc2c1
• InChI: InChI=1S/C29H28N4O6/c1-16-12-19(26-30-21-14-20(37-3)15-22(38-4)23(21)27(34)32-26)13-17(2)25(16)39-11-10-33-28(35)24(31-29(33)36)18-8-6-5-7-9-18/h5-9,12-15,35H,10-11H2,1-4H3,(H,31,36)(H,30,32,34)
• InChIKey: LHOTYBSJBTXWDA-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 131.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?

The IUPAC name of 2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one (CID 136659248) is 2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one.

What is the SMILES notation for 2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?

The canonical SMILES for 2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one is COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCn4c(O)c(-c5ccccc5)[nH]c4=O)c(C)c3)nc2c1.

What is the InChIKey of 2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?

The InChIKey is LHOTYBSJBTXWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6/c1-16-12-19(26-30-21-14-20(37-3)15-22(38-4)23(21)27(34)32-26)13-17(2)25(16)39-11-10-33-28(35)24(31-29(33)36)18-8-6-5-7-9-18/h5-9,12-15,35H,10-11H2,1-4H3,(H,31,36)(H,30,32,34).

What are the key properties of 2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?

2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 528.57 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 136659248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).