1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[4-(oxolan-3-yl)piperazin-1-yl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one

C30H30ClFN4O3 — CID 166167382

About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[4-(oxolan-3-yl)piperazin-1-yl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[4-(oxolan-3-yl)piperazin-1-yl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166167382) has the molecular formula C30H30ClFN4O3 and a molecular weight of 549.05 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[4-(oxolan-3-yl)piperazin-1-yl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[4-(oxolan-3-yl)piperazin-1-yl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one
• PubChem CID: 166167382
• Molecular Formula: C30H30ClFN4O3
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.20
• IUPAC Name: 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[4-(oxolan-3-yl)piperazin-1-yl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one
• SMILES: Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cccc(N5CCN(C6CCOC6)CC5)c4)c3O)cc2Cl)c1=O
• InChI: InChI=1S/C30H30ClFN4O3/c1-33-8-13-36(30(33)38)28-6-5-21(16-27(28)31)26-18-22(32)17-25(29(26)37)20-3-2-4-23(15-20)34-9-11-35(12-10-34)24-7-14-39-19-24/h2-6,8,13,15-18,24,37H,7,9-12,14,19H2,1H3
• InChIKey: MQDUGIZKRXBZTQ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 62.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[4-(oxolan-3-yl)piperazin-1-yl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one?

The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[4-(oxolan-3-yl)piperazin-1-yl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one (CID 166167382) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[4-(oxolan-3-yl)piperazin-1-yl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one.

What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[4-(oxolan-3-yl)piperazin-1-yl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one?

The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[4-(oxolan-3-yl)piperazin-1-yl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cccc(N5CCN(C6CCOC6)CC5)c4)c3O)cc2Cl)c1=O.

What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[4-(oxolan-3-yl)piperazin-1-yl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one?

The InChIKey is MQDUGIZKRXBZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O3/c1-33-8-13-36(30(33)38)28-6-5-21(16-27(28)31)26-18-22(32)17-25(29(26)37)20-3-2-4-23(15-20)34-9-11-35(12-10-34)24-7-14-39-19-24/h2-6,8,13,15-18,24,37H,7,9-12,14,19H2,1H3.

What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[4-(oxolan-3-yl)piperazin-1-yl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one?

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[4-(oxolan-3-yl)piperazin-1-yl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 549.05 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[3-[4-(oxolan-3-yl)piperazin-1-yl]phenyl]phenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166167382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).