(4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate

C17H14BrNO3 — CID 7754814

IUPAC(4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(Br)cc1)C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C17H14BrNO3/c1-12(22-16-8-6-15(18)7-9-16)17(20)21-11-14-4-2-13(10-19)3-5-14/h2-9,12H,11H2,1H3/t12-/m1/s1
InChIKeyQANFOOJSBQWBMU-GFCCVEGCSA-N
MW360.21 g/mol
LogP3.83
Rot. Bonds5

About (4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate

(4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate (PubChem CID 7754814) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is (4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate
PubChem CID7754814
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name(4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(Br)cc1)C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C17H14BrNO3/c1-12(22-16-8-6-15(18)7-9-16)17(20)21-11-14-4-2-13(10-19)3-5-14/h2-9,12H,11H2,1H3/t12-/m1/s1
InChIKeyQANFOOJSBQWBMU-GFCCVEGCSA-N
XLogP3.83
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180
(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583
(5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 8510311
(3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7984026
1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate
CID 42900529
4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 7670662
(2S)-N-(4-bromophenyl)-2-(4-cyanophenoxy)propanamide
CID 7503268
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate
CID 7984032
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674
(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate?
The IUPAC name of (4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate (CID 7754814) is (4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate.
What is the SMILES notation for (4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate?
The canonical SMILES for (4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate is C[C@@H](Oc1ccc(Br)cc1)C(=O)OCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate?
The InChIKey is QANFOOJSBQWBMU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-12(22-16-8-6-15(18)7-9-16)17(20)21-11-14-4-2-13(10-19)3-5-14/h2-9,12H,11H2,1H3/t12-/m1/s1.
What are the key properties of (4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate?
(4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate has a molecular weight of 360.21 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate is sourced from PubChem (CID 7754814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).