4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]iminomethyl]benzene-1,3-diol

C21H19NO3 — CID 136694888

IUPAC4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(O)c1
InChIInChI=1S/C21H19NO3/c23-18-12-11-17(19(24)13-18)14-22-20(15-7-3-1-4-8-15)21(25)16-9-5-2-6-10-16/h1-14,20-21,23-25H/b22-14+/t20-,21+/m1/s1
InChIKeyHJSUJCNFSJWLJG-WHOFGVDJSA-N
MW333.39 g/mol
LogP3.99
Rot. Bonds5

About 4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]iminomethyl]benzene-1,3-diol

4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]iminomethyl]benzene-1,3-diol (PubChem CID 136694888) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]iminomethyl]benzene-1,3-diol
PubChem CID136694888
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(O)c1
InChIInChI=1S/C21H19NO3/c23-18-12-11-17(19(24)13-18)14-22-20(15-7-3-1-4-8-15)21(25)16-9-5-2-6-10-16/h1-14,20-21,23-25H/b22-14+/t20-,21+/m1/s1
InChIKeyHJSUJCNFSJWLJG-WHOFGVDJSA-N
XLogP3.99
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]iminomethyl]benzene-1,3-diol (CID 136694888) is 4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]iminomethyl]benzene-1,3-diol is Oc1ccc(/C=N/[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(O)c1.
What is the InChIKey of 4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]iminomethyl]benzene-1,3-diol?
The InChIKey is HJSUJCNFSJWLJG-WHOFGVDJSA-N. The full InChI is InChI=1S/C21H19NO3/c23-18-12-11-17(19(24)13-18)14-22-20(15-7-3-1-4-8-15)21(25)16-9-5-2-6-10-16/h1-14,20-21,23-25H/b22-14+/t20-,21+/m1/s1.
What are the key properties of 4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]iminomethyl]benzene-1,3-diol?
4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]iminomethyl]benzene-1,3-diol has a molecular weight of 333.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 136694888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).