phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate

C22H20O4 — CID 101200138

IUPACphenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
SMILESO=C(Oc1ccccc1)C(C(O)c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C22H20O4/c23-20(16-10-4-1-5-11-16)19(21(24)17-12-6-2-7-13-17)22(25)26-18-14-8-3-9-15-18/h1-15,19-21,23-24H
InChIKeyWUBSRTNNBPORTE-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.68
Rot. Bonds6

About phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate

phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate (PubChem CID 101200138) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate.

Molecular Properties

Compound Namephenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
PubChem CID101200138
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Namephenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
SMILESO=C(Oc1ccccc1)C(C(O)c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C22H20O4/c23-20(16-10-4-1-5-11-16)19(21(24)17-12-6-2-7-13-17)22(25)26-18-14-8-3-9-15-18/h1-15,19-21,23-24H
InChIKeyWUBSRTNNBPORTE-UHFFFAOYSA-N
XLogP3.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10978067
phenyl (2R)-2-hydroxy-2-phenylacetate
CID 15685596
[2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
CID 101200141
(2-hydroxy-1,2-diphenylethyl) phenyl carbonate
CID 139623038
phenyl 3-oxo-2-phenylbutanoate
CID 22555082
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
2-amino-3-hydroxy-3-phenylpropanoic acid
CID 66621998
phenyl 2-hydroxy-3-methylbutanoate
CID 21199267
phenyl 3-amino-2-hydroxybutanoate
CID 174562761
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
(2-oxo-2-phenoxy-1-phenylethyl) benzoate
CID 57212874
phenyl 2-methylsulfonyloxy-2-phenylacetate
CID 118035163

Frequently Asked Questions

What is the IUPAC name of phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate?
The IUPAC name of phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate (CID 101200138) is phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate.
What is the SMILES notation for phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate?
The canonical SMILES for phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate is O=C(Oc1ccccc1)C(C(O)c1ccccc1)C(O)c1ccccc1.
What is the InChIKey of phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate?
The InChIKey is WUBSRTNNBPORTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c23-20(16-10-4-1-5-11-16)19(21(24)17-12-6-2-7-13-17)22(25)26-18-14-8-3-9-15-18/h1-15,19-21,23-24H.
What are the key properties of phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate?
phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate has a molecular weight of 348.40 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate is sourced from PubChem (CID 101200138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).