acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol

C27H40INO7 — CID 66845237

About acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol

acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol (PubChem CID 66845237) has the molecular formula C27H40INO7 and a molecular weight of 617.52 g/mol. Its IUPAC name is acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol.

Molecular Properties

• Compound Name: acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol
• PubChem CID: 66845237
• Molecular Formula: C27H40INO7
• Molecular Weight: 617.52 g/mol
• Exact Mass: 617.18
• IUPAC Name: acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol
• SMILES: CC(=O)O.OCCc1cc([C@@H](O)CNCCCCCCOCCOCc2cccc(I)c2)ccc1O
• InChI: InChI=1S/C25H36INO5.C2H4O2/c26-23-7-5-6-20(16-23)19-32-15-14-31-13-4-2-1-3-11-27-18-25(30)21-8-9-24(29)22(17-21)10-12-28;1-2(3)4/h5-9,16-17,25,27-30H,1-4,10-15,18-19H2;1H3,(H,3,4)/t25-;/m0./s1
• InChIKey: FSCIWEYALZHAKM-UQIIZPHYSA-N
• XLogP: 4.04
• TPSA: 128.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.52
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol?

The IUPAC name of acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol (CID 66845237) is acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol.

What is the SMILES notation for acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol?

The canonical SMILES for acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol is CC(=O)O.OCCc1cc([C@@H](O)CNCCCCCCOCCOCc2cccc(I)c2)ccc1O.

What is the InChIKey of acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol?

The InChIKey is FSCIWEYALZHAKM-UQIIZPHYSA-N. The full InChI is InChI=1S/C25H36INO5.C2H4O2/c26-23-7-5-6-20(16-23)19-32-15-14-31-13-4-2-1-3-11-27-18-25(30)21-8-9-24(29)22(17-21)10-12-28;1-2(3)4/h5-9,16-17,25,27-30H,1-4,10-15,18-19H2;1H3,(H,3,4)/t25-;/m0./s1.

What are the key properties of acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol?

acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol has a molecular weight of 617.52 g/mol, XLogP of 4.04, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol is sourced from PubChem (CID 66845237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).