[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate

C30H43NO8 — CID 167345216

About [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate

[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate (PubChem CID 167345216) has the molecular formula C30H43NO8 and a molecular weight of 545.67 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
• PubChem CID: 167345216
• Molecular Formula: C30H43NO8
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.30
• IUPAC Name: [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(O)CCNC(C)C)cc2)cc1
• InChI: InChI=1S/C30H43NO8/c1-6-28(34)38-19-24(32)17-36-26-11-7-22(8-12-26)30(4,5)23-9-13-27(14-10-23)37-18-25(33)20-39-29(35)15-16-31-21(2)3/h6-14,21,24-25,29,31-33,35H,1,15-20H2,2-5H3
• InChIKey: ZNFPWZGKGHGNNM-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 126.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate?

The IUPAC name of [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate (CID 167345216) is [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate.

What is the SMILES notation for [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate?

The canonical SMILES for [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate is C=CC(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(O)CCNC(C)C)cc2)cc1.

What is the InChIKey of [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate?

The InChIKey is ZNFPWZGKGHGNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO8/c1-6-28(34)38-19-24(32)17-36-26-11-7-22(8-12-26)30(4,5)23-9-13-27(14-10-23)37-18-25(33)20-39-29(35)15-16-31-21(2)3/h6-14,21,24-25,29,31-33,35H,1,15-20H2,2-5H3.

What are the key properties of [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate?

[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate has a molecular weight of 545.67 g/mol, XLogP of 2.94, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate is sourced from PubChem (CID 167345216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).