4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid

C34H34N2O5 — CID 71247317

About 4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid

4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid (PubChem CID 71247317) has the molecular formula C34H34N2O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid
• PubChem CID: 71247317
• Molecular Formula: C34H34N2O5
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.25
• IUPAC Name: 4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid
• SMILES: Cc1ccc(C(NC(=O)Cc2ccc3oc(C(CCC(=O)O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1
• InChI: InChI=1S/C34H34N2O5/c1-20-10-12-27(21(2)16-20)34(25-8-6-5-7-9-25)35-31(37)18-24-11-14-29-26(17-24)19-30(40-29)28(13-15-32(38)39)33-22(3)36-41-23(33)4/h5-12,14,16-17,19,28,34H,13,15,18H2,1-4H3,(H,35,37)(H,38,39)
• InChIKey: AVOCQFIINNVSNB-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 105.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid?

The IUPAC name of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid (CID 71247317) is 4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid.

What is the SMILES notation for 4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid?

The canonical SMILES for 4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid is Cc1ccc(C(NC(=O)Cc2ccc3oc(C(CCC(=O)O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1.

What is the InChIKey of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid?

The InChIKey is AVOCQFIINNVSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O5/c1-20-10-12-27(21(2)16-20)34(25-8-6-5-7-9-25)35-31(37)18-24-11-14-29-26(17-24)19-30(40-29)28(13-15-32(38)39)33-22(3)36-41-23(33)4/h5-12,14,16-17,19,28,34H,13,15,18H2,1-4H3,(H,35,37)(H,38,39).

What are the key properties of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid?

4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid has a molecular weight of 550.66 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid is sourced from PubChem (CID 71247317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).