2-ethoxy-3-[4-[3-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]propoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid

C29H35NO6 — CID 18003467

About 2-ethoxy-3-[4-[3-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]propoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid

2-ethoxy-3-[4-[3-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]propoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid (PubChem CID 18003467) has the molecular formula C29H35NO6 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[3-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]propoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[3-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]propoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
• PubChem CID: 18003467
• Molecular Formula: C29H35NO6
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.25
• IUPAC Name: 2-ethoxy-3-[4-[3-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]propoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCCc2nc(-c3ccc(OC)cc3)oc2C)c2c1CCCC2)C(=O)O
• InChI: InChI=1S/C29H35NO6/c1-4-34-27(29(31)32)18-21-13-16-26(24-9-6-5-8-23(21)24)35-17-7-10-25-19(2)36-28(30-25)20-11-14-22(33-3)15-12-20/h11-16,27H,4-10,17-18H2,1-3H3,(H,31,32)
• InChIKey: SDFWTXCOCIVTPO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[3-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]propoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[3-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]propoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid (CID 18003467) is 2-ethoxy-3-[4-[3-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]propoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[3-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]propoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[3-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]propoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid is CCOC(Cc1ccc(OCCCc2nc(-c3ccc(OC)cc3)oc2C)c2c1CCCC2)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[3-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]propoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?

The InChIKey is SDFWTXCOCIVTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO6/c1-4-34-27(29(31)32)18-21-13-16-26(24-9-6-5-8-23(21)24)35-17-7-10-25-19(2)36-28(30-25)20-11-14-22(33-3)15-12-20/h11-16,27H,4-10,17-18H2,1-3H3,(H,31,32).

What are the key properties of 2-ethoxy-3-[4-[3-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]propoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?

2-ethoxy-3-[4-[3-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]propoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid has a molecular weight of 493.60 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[3-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]propoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 18003467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).