(2R)-1-[4-[(4-chlorophenyl)methyl]morpholin-4-ium-4-yl]-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol

C23H29ClNO5+ — CID 2308359

About (2R)-1-[4-[(4-chlorophenyl)methyl]morpholin-4-ium-4-yl]-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol

(2R)-1-[4-[(4-chlorophenyl)methyl]morpholin-4-ium-4-yl]-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol (PubChem CID 2308359) has the molecular formula C23H29ClNO5+ and a molecular weight of 434.94 g/mol. Its IUPAC name is (2R)-1-[4-[(4-chlorophenyl)methyl]morpholin-4-ium-4-yl]-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[(4-chlorophenyl)methyl]morpholin-4-ium-4-yl]-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
• PubChem CID: 2308359
• Molecular Formula: C23H29ClNO5+
• Molecular Weight: 434.94 g/mol
• Exact Mass: 434.17
• IUPAC Name: (2R)-1-[4-[(4-chlorophenyl)methyl]morpholin-4-ium-4-yl]-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
• SMILES: O[C@@H](COC[C@H]1COc2ccccc2O1)C[N+]1(Cc2ccc(Cl)cc2)CCOCC1
• InChI: InChI=1S/C23H29ClNO5/c24-19-7-5-18(6-8-19)13-25(9-11-27-12-10-25)14-20(26)15-28-16-21-17-29-22-3-1-2-4-23(22)30-21/h1-8,20-21,26H,9-17H2/q+1/t20-,21+/m1/s1
• InChIKey: YTBDEZLOXLVEKH-RTWAWAEBSA-N
• XLogP: 2.90
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.94
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(4-chlorophenyl)methyl]morpholin-4-ium-4-yl]-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol?

The IUPAC name of (2R)-1-[4-[(4-chlorophenyl)methyl]morpholin-4-ium-4-yl]-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol (CID 2308359) is (2R)-1-[4-[(4-chlorophenyl)methyl]morpholin-4-ium-4-yl]-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol.

What is the SMILES notation for (2R)-1-[4-[(4-chlorophenyl)methyl]morpholin-4-ium-4-yl]-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol?

The canonical SMILES for (2R)-1-[4-[(4-chlorophenyl)methyl]morpholin-4-ium-4-yl]-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol is O[C@@H](COC[C@H]1COc2ccccc2O1)C[N+]1(Cc2ccc(Cl)cc2)CCOCC1.

What is the InChIKey of (2R)-1-[4-[(4-chlorophenyl)methyl]morpholin-4-ium-4-yl]-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol?

The InChIKey is YTBDEZLOXLVEKH-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H29ClNO5/c24-19-7-5-18(6-8-19)13-25(9-11-27-12-10-25)14-20(26)15-28-16-21-17-29-22-3-1-2-4-23(22)30-21/h1-8,20-21,26H,9-17H2/q+1/t20-,21+/m1/s1.

What are the key properties of (2R)-1-[4-[(4-chlorophenyl)methyl]morpholin-4-ium-4-yl]-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol?

(2R)-1-[4-[(4-chlorophenyl)methyl]morpholin-4-ium-4-yl]-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol has a molecular weight of 434.94 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[(4-chlorophenyl)methyl]morpholin-4-ium-4-yl]-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol is sourced from PubChem (CID 2308359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).