(4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate

C20H16N2O2 — CID 46811628

IUPAC(4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate
SMILESN#Cc1ccc(COC(=O)CCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C20H16N2O2/c21-13-15-5-7-16(8-6-15)14-24-20(23)12-11-18-10-9-17-3-1-2-4-19(17)22-18/h1-10H,11-12,14H2
InChIKeyXSXBJROCFVIEKQ-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.78
Rot. Bonds5

About (4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate

(4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate (PubChem CID 46811628) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate
PubChem CID46811628
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name(4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate
SMILESN#Cc1ccc(COC(=O)CCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C20H16N2O2/c21-13-15-5-7-16(8-6-15)14-24-20(23)12-11-18-10-9-17-3-1-2-4-19(17)22-18/h1-10H,11-12,14H2
InChIKeyXSXBJROCFVIEKQ-UHFFFAOYSA-N
XLogP3.78
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate
CID 29486192
4-(quinolin-2-ylmethoxy)benzonitrile
CID 19844724
(4-cyanophenyl)methyl 3-phenoxypropanoate
CID 23856865
[2-oxo-2-(4-propylphenyl)ethyl] 3-quinolin-2-ylpropanoate
CID 55367871
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-quinolin-2-ylpropanoate
CID 29486304
4-[2-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]ethyl]benzonitrile
CID 14774171
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-quinolin-2-ylpropanoate
CID 29486260
(4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate
CID 8003590
(4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191484
(3-morpholin-4-ylsulfonylphenyl)methyl 3-quinolin-2-ylpropanoate
CID 31647896
(4-cyanophenyl)methyl 2-(naphthalen-2-ylsulfonylamino)acetate
CID 7906463
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate?
The IUPAC name of (4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate (CID 46811628) is (4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate?
The canonical SMILES for (4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate is N#Cc1ccc(COC(=O)CCc2ccc3ccccc3n2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate?
The InChIKey is XSXBJROCFVIEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c21-13-15-5-7-16(8-6-15)14-24-20(23)12-11-18-10-9-17-3-1-2-4-19(17)22-18/h1-10H,11-12,14H2.
What are the key properties of (4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate?
(4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate has a molecular weight of 316.36 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate is sourced from PubChem (CID 46811628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).