4-[(4R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile

C17H14N2O4 — CID 69124709

IUPAC4-[(4R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)O[C@H](CO)[C@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C17H14N2O4/c18-9-11-1-5-13(6-2-11)19-16(15(10-20)23-17(19)22)12-3-7-14(21)8-4-12/h1-8,15-16,20-21H,10H2/t15-,16-/m1/s1
InChIKeyUMPCWBXDVKPTGT-HZPDHXFCSA-N
MW310.31 g/mol
LogP2.32
Rot. Bonds3

About 4-[(4R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile

4-[(4R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile (PubChem CID 69124709) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[(4R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile
PubChem CID69124709
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name4-[(4R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)O[C@H](CO)[C@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C17H14N2O4/c18-9-11-1-5-13(6-2-11)19-16(15(10-20)23-17(19)22)12-3-7-14(21)8-4-12/h1-8,15-16,20-21H,10H2/t15-,16-/m1/s1
InChIKeyUMPCWBXDVKPTGT-HZPDHXFCSA-N
XLogP2.32
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-5-[(4-fluorophenoxy)methyl]-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 71069170
(4R,5S)-5-(hydroxymethyl)-3-phenyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 69124656
(4R,5S)-3-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 91012413
(4R,5R)-3-(4-fluorophenyl)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 11304826
(4R,5S)-3-(4-fluorophenyl)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 11618726
4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
CID 108583011
2-[2-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-hydroxyethoxy]benzonitrile
CID 69170307
bis(4-hydroxybenzonitrile);zirconium(2+);dichloride
CID 174392675
4-hydroxybenzonitrile
CID 53435365
(4R,5R)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 24994309
4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108583021
(4R,5S)-N-benzyl-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 69188987

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 4-[(4R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile (CID 69124709) is 4-[(4R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[(4R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 4-[(4R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile is N#Cc1ccc(N2C(=O)O[C@H](CO)[C@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(4R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile?
The InChIKey is UMPCWBXDVKPTGT-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H14N2O4/c18-9-11-1-5-13(6-2-11)19-16(15(10-20)23-17(19)22)12-3-7-14(21)8-4-12/h1-8,15-16,20-21H,10H2/t15-,16-/m1/s1.
What are the key properties of 4-[(4R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile?
4-[(4R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile has a molecular weight of 310.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 69124709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).