2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid

C84H73N9O12S2 — CID 159483514

About 2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid

2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid (PubChem CID 159483514) has the molecular formula C84H73N9O12S2 and a molecular weight of 1464.69 g/mol. Its IUPAC name is 2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid
• PubChem CID: 159483514
• Molecular Formula: C84H73N9O12S2
• Molecular Weight: 1464.69 g/mol
• Exact Mass: 1463.48
• IUPAC Name: 2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3cccs3)cc2C(=O)O)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3nccs3)cc2C(=O)O)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)c1
• InChI: InChI=1S/C29H26N4O4.C28H24N2O4S.C27H23N3O4S/c1-20-25(30-29(37-20)22-10-4-2-5-11-22)15-16-36-24-14-8-9-21(17-24)18-26-27(19-28(34)35)32-33(31-26)23-12-6-3-7-13-23;1-19-25(29-27(34-19)21-8-3-2-4-9-21)12-13-33-23-10-5-7-20(16-23)15-22-17-30(18-24(22)28(31)32)26-11-6-14-35-26;1-18-24(29-25(34-18)20-7-3-2-4-8-20)10-12-33-22-9-5-6-19(15-22)14-21-16-30(17-23(21)26(31)32)27-28-11-13-35-27/h2-14,17H,15-16,18-19H2,1H3,(H,34,35);2-11,14,16-18H,12-13,15H2,1H3,(H,31,32);2-9,11,13,15-17H,10,12,14H2,1H3,(H,31,32)
• InChIKey: LXHIYCBVFRJNAV-UHFFFAOYSA-N
• XLogP: 17.29
• TPSA: 271.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.69
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid?

The IUPAC name of 2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid (CID 159483514) is 2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid.

What is the SMILES notation for 2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid?

The canonical SMILES for 2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3cccs3)cc2C(=O)O)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3nccs3)cc2C(=O)O)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)c1.

What is the InChIKey of 2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid?

The InChIKey is LXHIYCBVFRJNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4.C28H24N2O4S.C27H23N3O4S/c1-20-25(30-29(37-20)22-10-4-2-5-11-22)15-16-36-24-14-8-9-21(17-24)18-26-27(19-28(34)35)32-33(31-26)23-12-6-3-7-13-23;1-19-25(29-27(34-19)21-8-3-2-4-9-21)12-13-33-23-10-5-7-20(16-23)15-22-17-30(18-24(22)28(31)32)26-11-6-14-35-26;1-18-24(29-25(34-18)20-7-3-2-4-8-20)10-12-33-22-9-5-6-19(15-22)14-21-16-30(17-23(21)26(31)32)27-28-11-13-35-27/h2-14,17H,15-16,18-19H2,1H3,(H,34,35);2-11,14,16-18H,12-13,15H2,1H3,(H,31,32);2-9,11,13,15-17H,10,12,14H2,1H3,(H,31,32).

What are the key properties of 2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid?

2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid has a molecular weight of 1464.69 g/mol, XLogP of 17.29, 28 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-thiophen-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 159483514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).