methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate

C17H15NO4 — CID 141252703

IUPACmethyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate
SMILESCOC(=O)C(O)(c1ccccc1)C(O)c1ccc(C#N)cc1
InChIInChI=1S/C17H15NO4/c1-22-16(20)17(21,14-5-3-2-4-6-14)15(19)13-9-7-12(11-18)8-10-13/h2-10,15,19,21H,1H3
InChIKeyPKJVHCOEFXZPGZ-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.65
Rot. Bonds4

About methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate

methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate (PubChem CID 141252703) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate
PubChem CID141252703
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Namemethyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate
SMILESCOC(=O)C(O)(c1ccccc1)C(O)c1ccc(C#N)cc1
InChIInChI=1S/C17H15NO4/c1-22-16(20)17(21,14-5-3-2-4-6-14)15(19)13-9-7-12(11-18)8-10-13/h2-10,15,19,21H,1H3
InChIKeyPKJVHCOEFXZPGZ-UHFFFAOYSA-N
XLogP1.65
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate
CID 171245582
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
methyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate
CID 101164311
methyl 3-(2,4-dinitrophenyl)-2,3-dihydroxy-2-phenylpropanoate
CID 141252706
methyl 3-cyano-2-hydroxy-2-phenylpropanoate
CID 131858436
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
methyl (2R,3R)-3-hydroxy-2-methyl-2-phenyl-3-(4-phenylmethoxyphenyl)propanoate
CID 95654466
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
methyl 2-cyano-3-methyl-2-phenylbutanoate
CID 141339587
methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate
CID 53387488
2-(4-cyanophenyl)-2-hydroxy-2-phenylacetamide
CID 139613574
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate?
The IUPAC name of methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate (CID 141252703) is methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate.
What is the SMILES notation for methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate?
The canonical SMILES for methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate is COC(=O)C(O)(c1ccccc1)C(O)c1ccc(C#N)cc1.
What is the InChIKey of methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate?
The InChIKey is PKJVHCOEFXZPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-22-16(20)17(21,14-5-3-2-4-6-14)15(19)13-9-7-12(11-18)8-10-13/h2-10,15,19,21H,1H3.
What are the key properties of methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate?
methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate has a molecular weight of 297.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate is sourced from PubChem (CID 141252703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).