3-[2-[ethyl(phenyl)carbamoyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

C36H34N2O5 — CID 90909746

About 3-[2-[ethyl(phenyl)carbamoyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

3-[2-[ethyl(phenyl)carbamoyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 90909746) has the molecular formula C36H34N2O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is 3-[2-[ethyl(phenyl)carbamoyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[ethyl(phenyl)carbamoyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 90909746
• Molecular Formula: C36H34N2O5
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.25
• IUPAC Name: 3-[2-[ethyl(phenyl)carbamoyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• SMILES: CCN(C(=O)c1cc(OCCc2nc(-c3ccc(-c4ccccc4)cc3)oc2C)ccc1CCC(=O)O)c1ccccc1
• InChI: InChI=1S/C36H34N2O5/c1-3-38(30-12-8-5-9-13-30)36(41)32-24-31(20-18-28(32)19-21-34(39)40)42-23-22-33-25(2)43-35(37-33)29-16-14-27(15-17-29)26-10-6-4-7-11-26/h4-18,20,24H,3,19,21-23H2,1-2H3,(H,39,40)
• InChIKey: QUDKIDKTSVTZRS-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-[ethyl(phenyl)carbamoyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 90909746) is 3-[2-[ethyl(phenyl)carbamoyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-[ethyl(phenyl)carbamoyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is CCN(C(=O)c1cc(OCCc2nc(-c3ccc(-c4ccccc4)cc3)oc2C)ccc1CCC(=O)O)c1ccccc1.

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

The InChIKey is QUDKIDKTSVTZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O5/c1-3-38(30-12-8-5-9-13-30)36(41)32-24-31(20-18-28(32)19-21-34(39)40)42-23-22-33-25(2)43-35(37-33)29-16-14-27(15-17-29)26-10-6-4-7-11-26/h4-18,20,24H,3,19,21-23H2,1-2H3,(H,39,40).

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

3-[2-[ethyl(phenyl)carbamoyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 574.68 g/mol, XLogP of 7.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[ethyl(phenyl)carbamoyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 90909746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).