3-(4-tert-butyl-2-pyridinyl)-5-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-1,3-benzoxazol-2-one

C37H38N4O3 — CID 177128904

About 3-(4-tert-butyl-2-pyridinyl)-5-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-1,3-benzoxazol-2-one

3-(4-tert-butyl-2-pyridinyl)-5-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-1,3-benzoxazol-2-one (PubChem CID 177128904) has the molecular formula C37H38N4O3 and a molecular weight of 586.74 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-pyridinyl)-5-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-(4-tert-butyl-2-pyridinyl)-5-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-1,3-benzoxazol-2-one
• PubChem CID: 177128904
• Molecular Formula: C37H38N4O3
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.29
• IUPAC Name: 3-(4-tert-butyl-2-pyridinyl)-5-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-1,3-benzoxazol-2-one
• SMILES: CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(Oc2ccc3oc(=O)n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
• InChI: InChI=1S/C37H38N4O3/c1-23(2)29-12-9-13-30(24(3)4)34(29)40-19-18-39-35(40)25-10-8-11-27(20-25)43-28-14-15-32-31(22-28)41(36(42)44-32)33-21-26(16-17-38-33)37(5,6)7/h8-24H,1-7H3
• InChIKey: HJMNMJROGYKMBJ-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 75.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2-pyridinyl)-5-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-1,3-benzoxazol-2-one?

The IUPAC name of 3-(4-tert-butyl-2-pyridinyl)-5-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-1,3-benzoxazol-2-one (CID 177128904) is 3-(4-tert-butyl-2-pyridinyl)-5-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-(4-tert-butyl-2-pyridinyl)-5-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-(4-tert-butyl-2-pyridinyl)-5-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-1,3-benzoxazol-2-one is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(Oc2ccc3oc(=O)n(-c4cc(C(C)(C)C)ccn4)c3c2)c1.

What is the InChIKey of 3-(4-tert-butyl-2-pyridinyl)-5-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-1,3-benzoxazol-2-one?

The InChIKey is HJMNMJROGYKMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O3/c1-23(2)29-12-9-13-30(24(3)4)34(29)40-19-18-39-35(40)25-10-8-11-27(20-25)43-28-14-15-32-31(22-28)41(36(42)44-32)33-21-26(16-17-38-33)37(5,6)7/h8-24H,1-7H3.

What are the key properties of 3-(4-tert-butyl-2-pyridinyl)-5-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-1,3-benzoxazol-2-one?

3-(4-tert-butyl-2-pyridinyl)-5-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-1,3-benzoxazol-2-one has a molecular weight of 586.74 g/mol, XLogP of 9.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butyl-2-pyridinyl)-5-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-1,3-benzoxazol-2-one is sourced from PubChem (CID 177128904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).