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

C28H31ClN2O3 — CID 93177243

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

(2S)-1-[(3-chlorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 93177243) has the molecular formula C28H31ClN2O3 and a molecular weight of 479.02 g/mol. Its IUPAC name is (2S)-1-[(3-chlorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(3-chlorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
• PubChem CID: 93177243
• Molecular Formula: C28H31ClN2O3
• Molecular Weight: 479.02 g/mol
• Exact Mass: 478.20
• IUPAC Name: (2S)-1-[(3-chlorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
• SMILES: Cc1ccccc1OC[C@@H](O)CN(Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2C)=NO1
• InChI: InChI=1S/C28H31ClN2O3/c1-20-8-3-5-12-26(20)27-15-25(34-30-27)18-31(16-22-10-7-11-23(29)14-22)17-24(32)19-33-28-13-6-4-9-21(28)2/h3-14,24-25,32H,15-19H2,1-2H3/t24-,25+/m0/s1
• InChIKey: COFSQBMBRVFWIL-LOSJGSFVSA-N
• XLogP: 5.39
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.02
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(3-chlorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol (CID 93177243) is (2S)-1-[(3-chlorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

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

The canonical SMILES for (2S)-1-[(3-chlorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OC[C@@H](O)CN(Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2C)=NO1.

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

The InChIKey is COFSQBMBRVFWIL-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H31ClN2O3/c1-20-8-3-5-12-26(20)27-15-25(34-30-27)18-31(16-22-10-7-11-23(29)14-22)17-24(32)19-33-28-13-6-4-9-21(28)2/h3-14,24-25,32H,15-19H2,1-2H3/t24-,25+/m0/s1.

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

(2S)-1-[(3-chlorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 479.02 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3-chlorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 93177243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).