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

C17H14ClNO3 — CID 7984026

IUPAC(3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO3/c1-12(22-16-7-5-13(10-19)6-8-16)17(20)21-11-14-3-2-4-15(18)9-14/h2-9,12H,11H2,1H3/t12-/m1/s1
InChIKeyYJYGYIXHMDCKSE-GFCCVEGCSA-N
MW315.76 g/mol
LogP3.72
Rot. Bonds5

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

(3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 7984026) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is (3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID7984026
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name(3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO3/c1-12(22-16-7-5-13(10-19)6-8-16)17(20)21-11-14-3-2-4-15(18)9-14/h2-9,12H,11H2,1H3/t12-/m1/s1
InChIKeyYJYGYIXHMDCKSE-GFCCVEGCSA-N
XLogP3.72
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583
(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180
(4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate
CID 7754814
(3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate
CID 47718097
1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate
CID 42900529
2-(4-chlorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7977951
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977765
(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate
CID 7913075
(2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 9487229
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate
CID 55383531
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of (3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate (CID 7984026) is (3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for (3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for (3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate is C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is YJYGYIXHMDCKSE-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-12(22-16-7-5-13(10-19)6-8-16)17(20)21-11-14-3-2-4-15(18)9-14/h2-9,12H,11H2,1H3/t12-/m1/s1.
What are the key properties of (3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate?
(3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 315.76 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7984026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).