3-[4-[3-[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C27H25ClN4O4 — CID 149364900

About 3-[4-[3-[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[3-[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 149364900) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is 3-[4-[3-[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[4-[3-[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 149364900
• Molecular Formula: C27H25ClN4O4
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.16
• IUPAC Name: 3-[4-[3-[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1ccc(Cn2c(Cl)nc(C#CC(C)(C)O)c2C(=O)CCc2ccc(-c3noc(=O)[nH]3)cc2)cc1
• InChI: InChI=1S/C27H25ClN4O4/c1-17-4-6-19(7-5-17)16-32-23(21(29-25(32)28)14-15-27(2,3)35)22(33)13-10-18-8-11-20(12-9-18)24-30-26(34)36-31-24/h4-9,11-12,35H,10,13,16H2,1-3H3,(H,30,31,34)
• InChIKey: YIQPVBUSFVDBSV-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 114.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[4-[3-[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 149364900) is 3-[4-[3-[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[4-[3-[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[4-[3-[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]phenyl]-4H-1,2,4-oxadiazol-5-one is Cc1ccc(Cn2c(Cl)nc(C#CC(C)(C)O)c2C(=O)CCc2ccc(-c3noc(=O)[nH]3)cc2)cc1.

What is the InChIKey of 3-[4-[3-[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is YIQPVBUSFVDBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-17-4-6-19(7-5-17)16-32-23(21(29-25(32)28)14-15-27(2,3)35)22(33)13-10-18-8-11-20(12-9-18)24-30-26(34)36-31-24/h4-9,11-12,35H,10,13,16H2,1-3H3,(H,30,31,34).

What are the key properties of 3-[4-[3-[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[4-[3-[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 504.97 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 149364900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).