4-[2-[phenyl(pyridin-3-yl)methyl]-1,3-oxazol-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid

C29H26N2O4 — CID 67577914

About 4-[2-[phenyl(pyridin-3-yl)methyl]-1,3-oxazol-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid

4-[2-[phenyl(pyridin-3-yl)methyl]-1,3-oxazol-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid (PubChem CID 67577914) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-[2-[phenyl(pyridin-3-yl)methyl]-1,3-oxazol-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid.

Molecular Properties

• Compound Name: 4-[2-[phenyl(pyridin-3-yl)methyl]-1,3-oxazol-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid
• PubChem CID: 67577914
• Molecular Formula: C29H26N2O4
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.19
• IUPAC Name: 4-[2-[phenyl(pyridin-3-yl)methyl]-1,3-oxazol-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid
• SMILES: O=C(O)C(=CCc1coc(C(c2ccccc2)c2cccnc2)n1)Oc1cccc2c1CCCC2
• InChI: InChI=1S/C29H26N2O4/c32-29(33)26(35-25-14-6-11-20-8-4-5-13-24(20)25)16-15-23-19-34-28(31-23)27(21-9-2-1-3-10-21)22-12-7-17-30-18-22/h1-3,6-7,9-12,14,16-19,27H,4-5,8,13,15H2,(H,32,33)
• InChIKey: RQEBYRCLBYLXKN-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 85.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[phenyl(pyridin-3-yl)methyl]-1,3-oxazol-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid?

The IUPAC name of 4-[2-[phenyl(pyridin-3-yl)methyl]-1,3-oxazol-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid (CID 67577914) is 4-[2-[phenyl(pyridin-3-yl)methyl]-1,3-oxazol-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid.

What is the SMILES notation for 4-[2-[phenyl(pyridin-3-yl)methyl]-1,3-oxazol-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid?

The canonical SMILES for 4-[2-[phenyl(pyridin-3-yl)methyl]-1,3-oxazol-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid is O=C(O)C(=CCc1coc(C(c2ccccc2)c2cccnc2)n1)Oc1cccc2c1CCCC2.

What is the InChIKey of 4-[2-[phenyl(pyridin-3-yl)methyl]-1,3-oxazol-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid?

The InChIKey is RQEBYRCLBYLXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c32-29(33)26(35-25-14-6-11-20-8-4-5-13-24(20)25)16-15-23-19-34-28(31-23)27(21-9-2-1-3-10-21)22-12-7-17-30-18-22/h1-3,6-7,9-12,14,16-19,27H,4-5,8,13,15H2,(H,32,33).

What are the key properties of 4-[2-[phenyl(pyridin-3-yl)methyl]-1,3-oxazol-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid?

4-[2-[phenyl(pyridin-3-yl)methyl]-1,3-oxazol-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid has a molecular weight of 466.54 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[phenyl(pyridin-3-yl)methyl]-1,3-oxazol-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)but-2-enoic acid is sourced from PubChem (CID 67577914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).