(2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate

C20H15ClN2O3 — CID 9487229

IUPAC(2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCc1cc2ccccc2nc1Cl
InChIInChI=1S/C20H15ClN2O3/c1-13(26-17-8-6-14(11-22)7-9-17)20(24)25-12-16-10-15-4-2-3-5-18(15)23-19(16)21/h2-10,13H,12H2,1H3/t13-/m1/s1
InChIKeyZOYRDTOPBUUVSV-CYBMUJFWSA-N
MW366.80 g/mol
LogP4.27
Rot. Bonds5

About (2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate

(2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 9487229) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID9487229
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC Name(2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCc1cc2ccccc2nc1Cl
InChIInChI=1S/C20H15ClN2O3/c1-13(26-17-8-6-14(11-22)7-9-17)20(24)25-12-16-10-15-4-2-3-5-18(15)23-19(16)21/h2-10,13H,12H2,1H3/t13-/m1/s1
InChIKeyZOYRDTOPBUUVSV-CYBMUJFWSA-N
XLogP4.27
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-chloroquinolin-3-yl)methyl (2R)-2-(4-fluorophenoxy)propanoate
CID 9487283
(2-chloroquinolin-3-yl)methyl (2S)-2-(4-fluorophenoxy)propanoate
CID 9487282
(3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7984026
(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180
(5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 8510311
(2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7594610
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7983612
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983794
(4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate
CID 7754814
2-(4-chlorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7977951
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674

Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate (CID 9487229) is (2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate is C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCc1cc2ccccc2nc1Cl.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is ZOYRDTOPBUUVSV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H15ClN2O3/c1-13(26-17-8-6-14(11-22)7-9-17)20(24)25-12-16-10-15-4-2-3-5-18(15)23-19(16)21/h2-10,13H,12H2,1H3/t13-/m1/s1.
What are the key properties of (2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate?
(2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 366.80 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 9487229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).