(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate

C18H14N2O3 — CID 7983583

IUPAC(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCc1cccc(C#N)c1
InChIInChI=1S/C18H14N2O3/c1-13(23-17-7-5-14(10-19)6-8-17)18(21)22-12-16-4-2-3-15(9-16)11-20/h2-9,13H,12H2,1H3/t13-/m1/s1
InChIKeyJASYMSKZBIEXBM-CYBMUJFWSA-N
MW306.32 g/mol
LogP2.94
Rot. Bonds5

About (3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate

(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 7983583) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is (3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID7983583
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCc1cccc(C#N)c1
InChIInChI=1S/C18H14N2O3/c1-13(23-17-7-5-14(10-19)6-8-17)18(21)22-12-16-4-2-3-15(9-16)11-20/h2-9,13H,12H2,1H3/t13-/m1/s1
InChIKeyJASYMSKZBIEXBM-CYBMUJFWSA-N
XLogP2.94
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771
(3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7984026
(3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate
CID 47718097
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180
(4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate
CID 7754814
1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate
CID 42900529
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984059
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984215
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983687
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674
(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate
CID 7984032

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of (3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate (CID 7983583) is (3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for (3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for (3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate is C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCc1cccc(C#N)c1.
What is the InChIKey of (3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is JASYMSKZBIEXBM-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-13(23-17-7-5-14(10-19)6-8-17)18(21)22-12-16-4-2-3-15(9-16)11-20/h2-9,13H,12H2,1H3/t13-/m1/s1.
What are the key properties of (3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate?
(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 306.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7983583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).