methyl (2S)-3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1S)-1-phenylpropyl]amino]propanoate

C34H33Cl2NO5 — CID 58327352

About methyl (2S)-3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1S)-1-phenylpropyl]amino]propanoate

methyl (2S)-3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1S)-1-phenylpropyl]amino]propanoate (PubChem CID 58327352) has the molecular formula C34H33Cl2NO5 and a molecular weight of 606.55 g/mol. Its IUPAC name is methyl (2S)-3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1S)-1-phenylpropyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1S)-1-phenylpropyl]amino]propanoate
• PubChem CID: 58327352
• Molecular Formula: C34H33Cl2NO5
• Molecular Weight: 606.55 g/mol
• Exact Mass: 605.17
• IUPAC Name: methyl (2S)-3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1S)-1-phenylpropyl]amino]propanoate
• SMILES: CC[C@H](N[C@@H](Cc1ccc2c(c1)OC[C@@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)O2)C(=O)OC)c1ccccc1
• InChI: InChI=1S/C34H33Cl2NO5/c1-3-29(24-7-5-4-6-8-24)37-30(34(38)39-2)18-22-10-16-31-32(19-22)41-21-33(42-31)25-11-13-26(14-12-25)40-20-23-9-15-27(35)28(36)17-23/h4-17,19,29-30,33,37H,3,18,20-21H2,1-2H3/t29-,30-,33-/m0/s1
• InChIKey: PPAPOWBYYFKEST-NGCAANIMSA-N
• XLogP: 7.91
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.55
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1S)-1-phenylpropyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1S)-1-phenylpropyl]amino]propanoate (CID 58327352) is methyl (2S)-3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1S)-1-phenylpropyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1S)-1-phenylpropyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1S)-1-phenylpropyl]amino]propanoate is CC[C@H](N[C@@H](Cc1ccc2c(c1)OC[C@@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)O2)C(=O)OC)c1ccccc1.

What is the InChIKey of methyl (2S)-3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1S)-1-phenylpropyl]amino]propanoate?

The InChIKey is PPAPOWBYYFKEST-NGCAANIMSA-N. The full InChI is InChI=1S/C34H33Cl2NO5/c1-3-29(24-7-5-4-6-8-24)37-30(34(38)39-2)18-22-10-16-31-32(19-22)41-21-33(42-31)25-11-13-26(14-12-25)40-20-23-9-15-27(35)28(36)17-23/h4-17,19,29-30,33,37H,3,18,20-21H2,1-2H3/t29-,30-,33-/m0/s1.

What are the key properties of methyl (2S)-3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1S)-1-phenylpropyl]amino]propanoate?

methyl (2S)-3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1S)-1-phenylpropyl]amino]propanoate has a molecular weight of 606.55 g/mol, XLogP of 7.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1S)-1-phenylpropyl]amino]propanoate is sourced from PubChem (CID 58327352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).