(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate

C16H12ClNO3 — CID 7913075

IUPAC(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(Cl)cc1)C(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C16H12ClNO3/c1-11(20-14-8-4-13(17)5-9-14)16(19)21-15-6-2-12(10-18)3-7-15/h2-9,11H,1H3/t11-/m1/s1
InChIKeyPFGIYKMLMWIMTA-LLVKDONJSA-N
MW301.73 g/mol
LogP3.58
Rot. Bonds4

About (4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate

(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate (PubChem CID 7913075) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is (4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate
PubChem CID7913075
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(Cl)cc1)C(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C16H12ClNO3/c1-11(20-14-8-4-13(17)5-9-14)16(19)21-15-6-2-12(10-18)3-7-15/h2-9,11H,1H3/t11-/m1/s1
InChIKeyPFGIYKMLMWIMTA-LLVKDONJSA-N
XLogP3.58
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7977951
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984338
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8510584
N-(5-chloro-2-fluorophenyl)-2-(4-cyanophenoxy)propanamide
CID 16548334
[2-(2,4-dichloroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984198
N-(5-chloro-2-pyridinyl)-2-(4-cyanophenoxy)propanamide
CID 51140376
(3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7984026
(4-chlorophenyl) 2-(3-aminophenoxy)propanoate
CID 133164899
(2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate
CID 16550575
4-(3-oxopentan-2-yloxy)benzonitrile
CID 64866744

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate?
The IUPAC name of (4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate (CID 7913075) is (4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for (4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate?
The canonical SMILES for (4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate is C[C@@H](Oc1ccc(Cl)cc1)C(=O)Oc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate?
The InChIKey is PFGIYKMLMWIMTA-LLVKDONJSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-11(20-14-8-4-13(17)5-9-14)16(19)21-15-6-2-12(10-18)3-7-15/h2-9,11H,1H3/t11-/m1/s1.
What are the key properties of (4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate?
(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate has a molecular weight of 301.73 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate is sourced from PubChem (CID 7913075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).