3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid

C29H31NO7 — CID 18003571

About 3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid

3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid (PubChem CID 18003571) has the molecular formula C29H31NO7 and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid
• PubChem CID: 18003571
• Molecular Formula: C29H31NO7
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.21
• IUPAC Name: 3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCc2nc(-c3cc(OC)cc(OC)c3)oc2C)c2ccccc12)C(=O)O
• InChI: InChI=1S/C29H31NO7/c1-5-35-27(29(31)32)16-19-10-11-26(24-9-7-6-8-23(19)24)36-13-12-25-18(2)37-28(30-25)20-14-21(33-3)17-22(15-20)34-4/h6-11,14-15,17,27H,5,12-13,16H2,1-4H3,(H,31,32)
• InChIKey: BUYDTOQYBMXVRO-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid (CID 18003571) is 3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCc2nc(-c3cc(OC)cc(OC)c3)oc2C)c2ccccc12)C(=O)O.

What is the InChIKey of 3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid?

The InChIKey is BUYDTOQYBMXVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO7/c1-5-35-27(29(31)32)16-19-10-11-26(24-9-7-6-8-23(19)24)36-13-12-25-18(2)37-28(30-25)20-14-21(33-3)17-22(15-20)34-4/h6-11,14-15,17,27H,5,12-13,16H2,1-4H3,(H,31,32).

What are the key properties of 3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid?

3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid has a molecular weight of 505.57 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid is sourced from PubChem (CID 18003571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).