3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one

C26H30ClNO4 — CID 138469655

About 3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one

3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one (PubChem CID 138469655) has the molecular formula C26H30ClNO4 and a molecular weight of 455.98 g/mol. Its IUPAC name is 3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
• PubChem CID: 138469655
• Molecular Formula: C26H30ClNO4
• Molecular Weight: 455.98 g/mol
• Exact Mass: 455.19
• IUPAC Name: 3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
• SMILES: Cc1cc(C(=O)CCc2nc(-c3ccc(Cl)cc3O)oc2C(C)C)ccc1OC(C)(C)C
• InChI: InChI=1S/C26H30ClNO4/c1-15(2)24-20(28-25(31-24)19-9-8-18(27)14-22(19)30)10-11-21(29)17-7-12-23(16(3)13-17)32-26(4,5)6/h7-9,12-15,30H,10-11H2,1-6H3
• InChIKey: ULKPBLZHFSOGBY-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.98
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one?

The IUPAC name of 3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one (CID 138469655) is 3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one.

What is the SMILES notation for 3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one?

The canonical SMILES for 3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one is Cc1cc(C(=O)CCc2nc(-c3ccc(Cl)cc3O)oc2C(C)C)ccc1OC(C)(C)C.

What is the InChIKey of 3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one?

The InChIKey is ULKPBLZHFSOGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO4/c1-15(2)24-20(28-25(31-24)19-9-8-18(27)14-22(19)30)10-11-21(29)17-7-12-23(16(3)13-17)32-26(4,5)6/h7-9,12-15,30H,10-11H2,1-6H3.

What are the key properties of 3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one?

3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one has a molecular weight of 455.98 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one is sourced from PubChem (CID 138469655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).