2-[[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]iminomethyl]-4,6-diiodophenol

C18H19I2NO2 — CID 135952342

IUPAC2-[[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]iminomethyl]-4,6-diiodophenol
SMILESCC[C@H](O)[C@H](Cc1ccccc1)/N=C/c1cc(I)cc(I)c1O
InChIInChI=1S/C18H19I2NO2/c1-2-17(22)16(8-12-6-4-3-5-7-12)21-11-13-9-14(19)10-15(20)18(13)23/h3-7,9-11,16-17,22-23H,2,8H2,1H3/b21-11+/t16-,17-/m0/s1
InChIKeyHPHOBTNYSICPCH-LXGRAFHKSA-N
MW535.16 g/mol
LogP4.40
Rot. Bonds6

About 2-[[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]iminomethyl]-4,6-diiodophenol

2-[[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]iminomethyl]-4,6-diiodophenol (PubChem CID 135952342) has the molecular formula C18H19I2NO2 and a molecular weight of 535.16 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]iminomethyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]iminomethyl]-4,6-diiodophenol
PubChem CID135952342
Molecular FormulaC18H19I2NO2
Molecular Weight535.16 g/mol
Exact Mass534.95
IUPAC Name2-[[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]iminomethyl]-4,6-diiodophenol
SMILESCC[C@H](O)[C@H](Cc1ccccc1)/N=C/c1cc(I)cc(I)c1O
InChIInChI=1S/C18H19I2NO2/c1-2-17(22)16(8-12-6-4-3-5-7-12)21-11-13-9-14(19)10-15(20)18(13)23/h3-7,9-11,16-17,22-23H,2,8H2,1H3/b21-11+/t16-,17-/m0/s1
InChIKeyHPHOBTNYSICPCH-LXGRAFHKSA-N
XLogP4.40
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.16
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]iminomethyl]-4,6-diiodophenol?
The IUPAC name of 2-[[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]iminomethyl]-4,6-diiodophenol (CID 135952342) is 2-[[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]iminomethyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]iminomethyl]-4,6-diiodophenol?
The canonical SMILES for 2-[[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]iminomethyl]-4,6-diiodophenol is CC[C@H](O)[C@H](Cc1ccccc1)/N=C/c1cc(I)cc(I)c1O.
What is the InChIKey of 2-[[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]iminomethyl]-4,6-diiodophenol?
The InChIKey is HPHOBTNYSICPCH-LXGRAFHKSA-N. The full InChI is InChI=1S/C18H19I2NO2/c1-2-17(22)16(8-12-6-4-3-5-7-12)21-11-13-9-14(19)10-15(20)18(13)23/h3-7,9-11,16-17,22-23H,2,8H2,1H3/b21-11+/t16-,17-/m0/s1.
What are the key properties of 2-[[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]iminomethyl]-4,6-diiodophenol?
2-[[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]iminomethyl]-4,6-diiodophenol has a molecular weight of 535.16 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-3-hydroxy-1-phenylpentan-2-yl]iminomethyl]-4,6-diiodophenol is sourced from PubChem (CID 135952342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).