2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile

C23H18ClN3O3 — CID 51439029

About 2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile

2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile (PubChem CID 51439029) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile
• PubChem CID: 51439029
• Molecular Formula: C23H18ClN3O3
• Molecular Weight: 419.87 g/mol
• Exact Mass: 419.10
• IUPAC Name: 2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile
• SMILES: C[C@@H](Nc1oc(-c2ccc(COc3ccc(Cl)cc3)o2)nc1C#N)c1ccccc1
• InChI: InChI=1S/C23H18ClN3O3/c1-15(16-5-3-2-4-6-16)26-22-20(13-25)27-23(30-22)21-12-11-19(29-21)14-28-18-9-7-17(24)8-10-18/h2-12,15,26H,14H2,1H3/t15-/m1/s1
• InChIKey: RFGNFOXFNRWPIH-OAHLLOKOSA-N
• XLogP: 6.21
• TPSA: 84.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.87
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile (CID 51439029) is 2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile is C[C@@H](Nc1oc(-c2ccc(COc3ccc(Cl)cc3)o2)nc1C#N)c1ccccc1.

What is the InChIKey of 2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile?

The InChIKey is RFGNFOXFNRWPIH-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c1-15(16-5-3-2-4-6-16)26-22-20(13-25)27-23(30-22)21-12-11-19(29-21)14-28-18-9-7-17(24)8-10-18/h2-12,15,26H,14H2,1H3/t15-/m1/s1.

What are the key properties of 2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile?

2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile has a molecular weight of 419.87 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 51439029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).