1-[4-[4-[3-methyl-4-[(2-phenoxyacetyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C28H24N2O5 — CID 66578302

About 1-[4-[4-[3-methyl-4-[(2-phenoxyacetyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-methyl-4-[(2-phenoxyacetyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66578302) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[(2-phenoxyacetyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[3-methyl-4-[(2-phenoxyacetyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 66578302
• Molecular Formula: C28H24N2O5
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.17
• IUPAC Name: 1-[4-[4-[3-methyl-4-[(2-phenoxyacetyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)COc1ccccc1
• InChI: InChI=1S/C28H24N2O5/c1-18-25(29-24(31)17-34-23-5-3-2-4-6-23)26(35-30-18)21-9-7-19(8-10-21)20-11-13-22(14-12-20)28(15-16-28)27(32)33/h2-14H,15-17H2,1H3,(H,29,31)(H,32,33)
• InChIKey: CHDDCXVRRBNTIM-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-methyl-4-[(2-phenoxyacetyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[3-methyl-4-[(2-phenoxyacetyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66578302) is 1-[4-[4-[3-methyl-4-[(2-phenoxyacetyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[3-methyl-4-[(2-phenoxyacetyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[3-methyl-4-[(2-phenoxyacetyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)COc1ccccc1.

What is the InChIKey of 1-[4-[4-[3-methyl-4-[(2-phenoxyacetyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is CHDDCXVRRBNTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-18-25(29-24(31)17-34-23-5-3-2-4-6-23)26(35-30-18)21-9-7-19(8-10-21)20-11-13-22(14-12-20)28(15-16-28)27(32)33/h2-14H,15-17H2,1H3,(H,29,31)(H,32,33).

What are the key properties of 1-[4-[4-[3-methyl-4-[(2-phenoxyacetyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[3-methyl-4-[(2-phenoxyacetyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 468.51 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-methyl-4-[(2-phenoxyacetyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66578302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).