[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate

C18H17NO3 — CID 11266404

IUPAC[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
SMILESCCCC(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H17NO3/c1-2-7-18(20)22-17(13-19)14-8-6-11-16(12-14)21-15-9-4-3-5-10-15/h3-6,8-12,17H,2,7H2,1H3/t17-/m0/s1
InChIKeyJZTLZAUEQAEOAC-KRWDZBQOSA-N
MW295.34 g/mol
LogP4.39
Rot. Bonds6

About [(R)-cyano-(3-phenoxyphenyl)methyl] butanoate

[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate (PubChem CID 11266404) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [(R)-cyano-(3-phenoxyphenyl)methyl] butanoate.

Molecular Properties

Compound Name[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
PubChem CID11266404
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
SMILESCCCC(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H17NO3/c1-2-7-18(20)22-17(13-19)14-8-6-11-16(12-14)21-15-9-4-3-5-10-15/h3-6,8-12,17H,2,7H2,1H3/t17-/m0/s1
InChIKeyJZTLZAUEQAEOAC-KRWDZBQOSA-N
XLogP4.39
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879
[cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate
CID 70636929
[(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 54266452
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate
CID 71386880
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate
CID 12874290
[cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate
CID 70016122
[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
CID 20568930
(2R)-2-(3-phenoxyphenyl)-2-trimethylsilyloxyacetonitrile
CID 10935387
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 140550025
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89060339

Frequently Asked Questions

What is the IUPAC name of [(R)-cyano-(3-phenoxyphenyl)methyl] butanoate?
The IUPAC name of [(R)-cyano-(3-phenoxyphenyl)methyl] butanoate (CID 11266404) is [(R)-cyano-(3-phenoxyphenyl)methyl] butanoate.
What is the SMILES notation for [(R)-cyano-(3-phenoxyphenyl)methyl] butanoate?
The canonical SMILES for [(R)-cyano-(3-phenoxyphenyl)methyl] butanoate is CCCC(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [(R)-cyano-(3-phenoxyphenyl)methyl] butanoate?
The InChIKey is JZTLZAUEQAEOAC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-7-18(20)22-17(13-19)14-8-6-11-16(12-14)21-15-9-4-3-5-10-15/h3-6,8-12,17H,2,7H2,1H3/t17-/m0/s1.
What are the key properties of [(R)-cyano-(3-phenoxyphenyl)methyl] butanoate?
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate has a molecular weight of 295.34 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-cyano-(3-phenoxyphenyl)methyl] butanoate is sourced from PubChem (CID 11266404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).