2-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]propan-1-ol

C21H29BNO6- — CID 153474615

About 2-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]propan-1-ol

2-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]propan-1-ol (PubChem CID 153474615) has the molecular formula C21H29BNO6- and a molecular weight of 402.28 g/mol. Its IUPAC name is 2-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]propan-1-ol.

Molecular Properties

• Compound Name: 2-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]propan-1-ol
• PubChem CID: 153474615
• Molecular Formula: C21H29BNO6-
• Molecular Weight: 402.28 g/mol
• Exact Mass: 402.21
• IUPAC Name: 2-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]propan-1-ol
• SMILES: CCCOc1cc(-c2cncc([C@@H]3CO[B-](O)(OC(C)CO)C3)c2)ccc1OC
• InChI: InChI=1S/C21H29BNO6/c1-4-7-27-21-9-16(5-6-20(21)26-3)17-8-18(12-23-11-17)19-10-22(25,28-14-19)29-15(2)13-24/h5-6,8-9,11-12,15,19,24-25H,4,7,10,13-14H2,1-3H3/q-1/t15?,19-,22?/m0/s1
• InChIKey: WFUATXRIOIZAKA-WDALLZDZSA-N
• XLogP: 2.99
• TPSA: 90.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.28
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]propan-1-ol?

The IUPAC name of 2-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]propan-1-ol (CID 153474615) is 2-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]propan-1-ol.

What is the SMILES notation for 2-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]propan-1-ol?

The canonical SMILES for 2-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]propan-1-ol is CCCOc1cc(-c2cncc([C@@H]3CO[B-](O)(OC(C)CO)C3)c2)ccc1OC.

What is the InChIKey of 2-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]propan-1-ol?

The InChIKey is WFUATXRIOIZAKA-WDALLZDZSA-N. The full InChI is InChI=1S/C21H29BNO6/c1-4-7-27-21-9-16(5-6-20(21)26-3)17-8-18(12-23-11-17)19-10-22(25,28-14-19)29-15(2)13-24/h5-6,8-9,11-12,15,19,24-25H,4,7,10,13-14H2,1-3H3/q-1/t15?,19-,22?/m0/s1.

What are the key properties of 2-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]propan-1-ol?

2-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]propan-1-ol has a molecular weight of 402.28 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-2-hydroxy-4-[5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]-1-oxa-2-boranuidacyclopent-2-yl]oxy]propan-1-ol is sourced from PubChem (CID 153474615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).