2-[1-[2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-3-phenylpyrazol-4-yl]butanoic acid

C32H31N3O4 — CID 70123059

About 2-[1-[2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-3-phenylpyrazol-4-yl]butanoic acid

2-[1-[2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-3-phenylpyrazol-4-yl]butanoic acid (PubChem CID 70123059) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[1-[2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-3-phenylpyrazol-4-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-3-phenylpyrazol-4-yl]butanoic acid
• PubChem CID: 70123059
• Molecular Formula: C32H31N3O4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.23
• IUPAC Name: 2-[1-[2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-3-phenylpyrazol-4-yl]butanoic acid
• SMILES: CCC(C(=O)O)c1cn(CCc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)nc1-c1ccccc1
• InChI: InChI=1S/C32H31N3O4/c1-3-27(32(36)37)28-20-35(34-30(28)24-10-6-4-7-11-24)19-18-23-14-16-26(17-15-23)38-21-29-22(2)39-31(33-29)25-12-8-5-9-13-25/h4-17,20,27H,3,18-19,21H2,1-2H3,(H,36,37)
• InChIKey: HFJFVXKOZPSETA-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-3-phenylpyrazol-4-yl]butanoic acid?

The IUPAC name of 2-[1-[2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-3-phenylpyrazol-4-yl]butanoic acid (CID 70123059) is 2-[1-[2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-3-phenylpyrazol-4-yl]butanoic acid.

What is the SMILES notation for 2-[1-[2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-3-phenylpyrazol-4-yl]butanoic acid?

The canonical SMILES for 2-[1-[2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-3-phenylpyrazol-4-yl]butanoic acid is CCC(C(=O)O)c1cn(CCc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)nc1-c1ccccc1.

What is the InChIKey of 2-[1-[2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-3-phenylpyrazol-4-yl]butanoic acid?

The InChIKey is HFJFVXKOZPSETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-3-27(32(36)37)28-20-35(34-30(28)24-10-6-4-7-11-24)19-18-23-14-16-26(17-15-23)38-21-29-22(2)39-31(33-29)25-12-8-5-9-13-25/h4-17,20,27H,3,18-19,21H2,1-2H3,(H,36,37).

What are the key properties of 2-[1-[2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-3-phenylpyrazol-4-yl]butanoic acid?

2-[1-[2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-3-phenylpyrazol-4-yl]butanoic acid has a molecular weight of 521.62 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-3-phenylpyrazol-4-yl]butanoic acid is sourced from PubChem (CID 70123059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).