(3-cyanophenyl)methyl 2-phenylpropanoate

C17H15NO2 — CID 175581307

IUPAC(3-cyanophenyl)methyl 2-phenylpropanoate
SMILESCC(C(=O)OCc1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C17H15NO2/c1-13(16-8-3-2-4-9-16)17(19)20-12-15-7-5-6-14(10-15)11-18/h2-10,13H,12H2,1H3
InChIKeyXUKAEDNOQSGOEP-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.41
Rot. Bonds4

About (3-cyanophenyl)methyl 2-phenylpropanoate

(3-cyanophenyl)methyl 2-phenylpropanoate (PubChem CID 175581307) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2-phenylpropanoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2-phenylpropanoate
PubChem CID175581307
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name(3-cyanophenyl)methyl 2-phenylpropanoate
SMILESCC(C(=O)OCc1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C17H15NO2/c1-13(16-8-3-2-4-9-16)17(19)20-12-15-7-5-6-14(10-15)11-18/h2-10,13H,12H2,1H3
InChIKeyXUKAEDNOQSGOEP-UHFFFAOYSA-N
XLogP3.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771
(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583
(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
CID 7969143
2-cyanoethyl 2-phenylpropanoate
CID 172839466
(3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate
CID 47718097
(3-cyanophenyl)methyl 2-benzoylbenzoate
CID 7764333
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
benzyl 2-(3-prop-2-enylphenyl)propanoate
CID 70399092
3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile
CID 57048018
(3-cyanophenyl)methyl 2-bromobenzoate
CID 7476786
(3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 124831099
(3-cyanophenyl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24650143

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2-phenylpropanoate?
The IUPAC name of (3-cyanophenyl)methyl 2-phenylpropanoate (CID 175581307) is (3-cyanophenyl)methyl 2-phenylpropanoate.
What is the SMILES notation for (3-cyanophenyl)methyl 2-phenylpropanoate?
The canonical SMILES for (3-cyanophenyl)methyl 2-phenylpropanoate is CC(C(=O)OCc1cccc(C#N)c1)c1ccccc1.
What is the InChIKey of (3-cyanophenyl)methyl 2-phenylpropanoate?
The InChIKey is XUKAEDNOQSGOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-13(16-8-3-2-4-9-16)17(19)20-12-15-7-5-6-14(10-15)11-18/h2-10,13H,12H2,1H3.
What are the key properties of (3-cyanophenyl)methyl 2-phenylpropanoate?
(3-cyanophenyl)methyl 2-phenylpropanoate has a molecular weight of 265.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2-phenylpropanoate is sourced from PubChem (CID 175581307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).