4-[3-[4-[2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]ethyl]-5-methyl-1,3-oxazol-2-yl]phenyl]benzoic acid

C31H31NO7 — CID 22633475

About 4-[3-[4-[2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]ethyl]-5-methyl-1,3-oxazol-2-yl]phenyl]benzoic acid

4-[3-[4-[2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]ethyl]-5-methyl-1,3-oxazol-2-yl]phenyl]benzoic acid (PubChem CID 22633475) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is 4-[3-[4-[2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]ethyl]-5-methyl-1,3-oxazol-2-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]ethyl]-5-methyl-1,3-oxazol-2-yl]phenyl]benzoic acid
• PubChem CID: 22633475
• Molecular Formula: C31H31NO7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: 4-[3-[4-[2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]ethyl]-5-methyl-1,3-oxazol-2-yl]phenyl]benzoic acid
• SMILES: CCOC(=O)C(C)(C)Oc1cccc(OCCc2nc(-c3cccc(-c4ccc(C(=O)O)cc4)c3)oc2C)c1
• InChI: InChI=1S/C31H31NO7/c1-5-36-30(35)31(3,4)39-26-11-7-10-25(19-26)37-17-16-27-20(2)38-28(32-27)24-9-6-8-23(18-24)21-12-14-22(15-13-21)29(33)34/h6-15,18-19H,5,16-17H2,1-4H3,(H,33,34)
• InChIKey: FAOSRNJLFSOFNE-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 108.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]ethyl]-5-methyl-1,3-oxazol-2-yl]phenyl]benzoic acid?

The IUPAC name of 4-[3-[4-[2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]ethyl]-5-methyl-1,3-oxazol-2-yl]phenyl]benzoic acid (CID 22633475) is 4-[3-[4-[2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]ethyl]-5-methyl-1,3-oxazol-2-yl]phenyl]benzoic acid.

What is the SMILES notation for 4-[3-[4-[2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]ethyl]-5-methyl-1,3-oxazol-2-yl]phenyl]benzoic acid?

The canonical SMILES for 4-[3-[4-[2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]ethyl]-5-methyl-1,3-oxazol-2-yl]phenyl]benzoic acid is CCOC(=O)C(C)(C)Oc1cccc(OCCc2nc(-c3cccc(-c4ccc(C(=O)O)cc4)c3)oc2C)c1.

What is the InChIKey of 4-[3-[4-[2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]ethyl]-5-methyl-1,3-oxazol-2-yl]phenyl]benzoic acid?

The InChIKey is FAOSRNJLFSOFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO7/c1-5-36-30(35)31(3,4)39-26-11-7-10-25(19-26)37-17-16-27-20(2)38-28(32-27)24-9-6-8-23(18-24)21-12-14-22(15-13-21)29(33)34/h6-15,18-19H,5,16-17H2,1-4H3,(H,33,34).

What are the key properties of 4-[3-[4-[2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]ethyl]-5-methyl-1,3-oxazol-2-yl]phenyl]benzoic acid?

4-[3-[4-[2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]ethyl]-5-methyl-1,3-oxazol-2-yl]phenyl]benzoic acid has a molecular weight of 529.59 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]ethyl]-5-methyl-1,3-oxazol-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 22633475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).