methyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate

C19H19NO4 — CID 90936445

IUPACmethyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate
SMILESCOC(=O)C(O)(CCc1ccccc1)COc1ccc(C#N)cc1
InChIInChI=1S/C19H19NO4/c1-23-18(21)19(22,12-11-15-5-3-2-4-6-15)14-24-17-9-7-16(13-20)8-10-17/h2-10,22H,11-12,14H2,1H3
InChIKeyUEPCCOQLIIOHTP-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.47
Rot. Bonds7

About methyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate

methyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate (PubChem CID 90936445) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate
PubChem CID90936445
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate
SMILESCOC(=O)C(O)(CCc1ccccc1)COc1ccc(C#N)cc1
InChIInChI=1S/C19H19NO4/c1-23-18(21)19(22,12-11-15-5-3-2-4-6-15)14-24-17-9-7-16(13-20)8-10-17/h2-10,22H,11-12,14H2,1H3
InChIKeyUEPCCOQLIIOHTP-UHFFFAOYSA-N
XLogP2.47
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid
CID 70837094
4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile
CID 115481593
4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
CID 126728507
2-(4-cyanophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 3593728
4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile
CID 115481604
3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid
CID 66818728
methyl 2-benzyl-3-bromo-2-hydroxypropanoate
CID 77389738
[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
CID 3875588
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate
CID 7843086
2-(4-cyanophenoxy)-N-(2-phenylpropyl)acetamide
CID 16540648
methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate
CID 79622779

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate?
The IUPAC name of methyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate (CID 90936445) is methyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate.
What is the SMILES notation for methyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate?
The canonical SMILES for methyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate is COC(=O)C(O)(CCc1ccccc1)COc1ccc(C#N)cc1.
What is the InChIKey of methyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate?
The InChIKey is UEPCCOQLIIOHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-23-18(21)19(22,12-11-15-5-3-2-4-6-15)14-24-17-9-7-16(13-20)8-10-17/h2-10,22H,11-12,14H2,1H3.
What are the key properties of methyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate?
methyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate has a molecular weight of 325.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 90936445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).