(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol

C25H26Cl2N2O4 — CID 98629850

About (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol

(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol (PubChem CID 98629850) has the molecular formula C25H26Cl2N2O4 and a molecular weight of 489.40 g/mol. Its IUPAC name is (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
• PubChem CID: 98629850
• Molecular Formula: C25H26Cl2N2O4
• Molecular Weight: 489.40 g/mol
• Exact Mass: 488.13
• IUPAC Name: (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
• SMILES: O[C@@H](COCc1ccco1)CN(Cc1cccc(Cl)c1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1
• InChI: InChI=1S/C25H26Cl2N2O4/c26-20-8-6-19(7-9-20)25-12-24(33-28-25)15-29(13-18-3-1-4-21(27)11-18)14-22(30)16-31-17-23-5-2-10-32-23/h1-11,22,24,30H,12-17H2/t22-,24-/m1/s1
• InChIKey: JFRHLXCIJCHXCV-ISKFKSNPSA-N
• XLogP: 5.16
• TPSA: 67.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.40
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?

The IUPAC name of (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol (CID 98629850) is (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol.

What is the SMILES notation for (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?

The canonical SMILES for (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol is O[C@@H](COCc1ccco1)CN(Cc1cccc(Cl)c1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1.

What is the InChIKey of (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?

The InChIKey is JFRHLXCIJCHXCV-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H26Cl2N2O4/c26-20-8-6-19(7-9-20)25-12-24(33-28-25)15-29(13-18-3-1-4-21(27)11-18)14-22(30)16-31-17-23-5-2-10-32-23/h1-11,22,24,30H,12-17H2/t22-,24-/m1/s1.

What are the key properties of (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?

(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol has a molecular weight of 489.40 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 98629850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).