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

C28H31ClN2O4 — CID 93177561

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

(2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 93177561) has the molecular formula C28H31ClN2O4 and a molecular weight of 495.02 g/mol. Its IUPAC name is (2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
• PubChem CID: 93177561
• Molecular Formula: C28H31ClN2O4
• Molecular Weight: 495.02 g/mol
• Exact Mass: 494.20
• IUPAC Name: (2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
• SMILES: COc1cccc(CN(C[C@H](O)COCc2ccccc2)C[C@H]2CC(c3ccc(Cl)cc3)=NO2)c1
• InChI: InChI=1S/C28H31ClN2O4/c1-33-26-9-5-8-22(14-26)16-31(17-25(32)20-34-19-21-6-3-2-4-7-21)18-27-15-28(30-35-27)23-10-12-24(29)13-11-23/h2-14,25,27,32H,15-20H2,1H3/t25-,27+/m0/s1
• InChIKey: FAXDELZOWUIHHJ-AHKZPQOWSA-N
• XLogP: 4.92
• TPSA: 63.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.02
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (CID 93177561) is (2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.

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

The canonical SMILES for (2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is COc1cccc(CN(C[C@H](O)COCc2ccccc2)C[C@H]2CC(c3ccc(Cl)cc3)=NO2)c1.

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

The InChIKey is FAXDELZOWUIHHJ-AHKZPQOWSA-N. The full InChI is InChI=1S/C28H31ClN2O4/c1-33-26-9-5-8-22(14-26)16-31(17-25(32)20-34-19-21-6-3-2-4-7-21)18-27-15-28(30-35-27)23-10-12-24(29)13-11-23/h2-14,25,27,32H,15-20H2,1H3/t25-,27+/m0/s1.

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

(2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 495.02 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 93177561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).