methyl 2-cyano-2-(2-phenylquinolin-6-yl)propanoate

C20H16N2O2 — CID 54270893

IUPACmethyl 2-cyano-2-(2-phenylquinolin-6-yl)propanoate
SMILESCOC(=O)C(C)(C#N)c1ccc2nc(-c3ccccc3)ccc2c1
InChIInChI=1S/C20H16N2O2/c1-20(13-21,19(23)24-2)16-9-11-18-15(12-16)8-10-17(22-18)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyRKASLVTWKRKTCB-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.86
Rot. Bonds3

About methyl 2-cyano-2-(2-phenylquinolin-6-yl)propanoate

methyl 2-cyano-2-(2-phenylquinolin-6-yl)propanoate (PubChem CID 54270893) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 2-cyano-2-(2-phenylquinolin-6-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(2-phenylquinolin-6-yl)propanoate
PubChem CID54270893
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Namemethyl 2-cyano-2-(2-phenylquinolin-6-yl)propanoate
SMILESCOC(=O)C(C)(C#N)c1ccc2nc(-c3ccccc3)ccc2c1
InChIInChI=1S/C20H16N2O2/c1-20(13-21,19(23)24-2)16-9-11-18-15(12-16)8-10-17(22-18)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyRKASLVTWKRKTCB-UHFFFAOYSA-N
XLogP3.86
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(2-phenylquinolin-6-yl)propanoate?
The IUPAC name of methyl 2-cyano-2-(2-phenylquinolin-6-yl)propanoate (CID 54270893) is methyl 2-cyano-2-(2-phenylquinolin-6-yl)propanoate.
What is the SMILES notation for methyl 2-cyano-2-(2-phenylquinolin-6-yl)propanoate?
The canonical SMILES for methyl 2-cyano-2-(2-phenylquinolin-6-yl)propanoate is COC(=O)C(C)(C#N)c1ccc2nc(-c3ccccc3)ccc2c1.
What is the InChIKey of methyl 2-cyano-2-(2-phenylquinolin-6-yl)propanoate?
The InChIKey is RKASLVTWKRKTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-20(13-21,19(23)24-2)16-9-11-18-15(12-16)8-10-17(22-18)14-6-4-3-5-7-14/h3-12H,1-2H3.
What are the key properties of methyl 2-cyano-2-(2-phenylquinolin-6-yl)propanoate?
methyl 2-cyano-2-(2-phenylquinolin-6-yl)propanoate has a molecular weight of 316.36 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(2-phenylquinolin-6-yl)propanoate is sourced from PubChem (CID 54270893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).