[(S)-[5-(2-chlorophenyl)furan-2-yl]-cyanomethyl] butanoate

C16H14ClNO3 — CID 101254063

IUPAC[(S)-[5-(2-chlorophenyl)furan-2-yl]-cyanomethyl] butanoate
SMILESCCCC(=O)O[C@@H](C#N)c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C16H14ClNO3/c1-2-5-16(19)21-15(10-18)14-9-8-13(20-14)11-6-3-4-7-12(11)17/h3-4,6-9,15H,2,5H2,1H3/t15-/m0/s1
InChIKeyYYTWOQFMKRBOPH-HNNXBMFYSA-N
MW303.75 g/mol
LogP4.51
Rot. Bonds5

About [(S)-[5-(2-chlorophenyl)furan-2-yl]-cyanomethyl] butanoate

[(S)-[5-(2-chlorophenyl)furan-2-yl]-cyanomethyl] butanoate (PubChem CID 101254063) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is [(S)-[5-(2-chlorophenyl)furan-2-yl]-cyanomethyl] butanoate.

Molecular Properties

Compound Name[(S)-[5-(2-chlorophenyl)furan-2-yl]-cyanomethyl] butanoate
PubChem CID101254063
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name[(S)-[5-(2-chlorophenyl)furan-2-yl]-cyanomethyl] butanoate
SMILESCCCC(=O)O[C@@H](C#N)c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C16H14ClNO3/c1-2-5-16(19)21-15(10-18)14-9-8-13(20-14)11-6-3-4-7-12(11)17/h3-4,6-9,15H,2,5H2,1H3/t15-/m0/s1
InChIKeyYYTWOQFMKRBOPH-HNNXBMFYSA-N
XLogP4.51
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2-chlorophenyl)furan-2-yl]ethanol
CID 62497927
(1S)-1-[5-(2-chlorophenyl)furan-2-yl]ethanol
CID 102192435
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl butanoate
CID 78761992
butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 15991140
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
1-[5-(2-chlorophenyl)furan-2-yl]-N-ethylethanamine
CID 62499057
5-(2-chlorophenyl)-N-propylfuran-2-carboxamide
CID 5262410
methyl 6-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]hexanoate
CID 134014900
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 8951363
5-(2-chlorophenyl)-N-ethylfuran-2-carboxamide
CID 51188744
[cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate
CID 141402606
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 19109743

Frequently Asked Questions

What is the IUPAC name of [(S)-[5-(2-chlorophenyl)furan-2-yl]-cyanomethyl] butanoate?
The IUPAC name of [(S)-[5-(2-chlorophenyl)furan-2-yl]-cyanomethyl] butanoate (CID 101254063) is [(S)-[5-(2-chlorophenyl)furan-2-yl]-cyanomethyl] butanoate.
What is the SMILES notation for [(S)-[5-(2-chlorophenyl)furan-2-yl]-cyanomethyl] butanoate?
The canonical SMILES for [(S)-[5-(2-chlorophenyl)furan-2-yl]-cyanomethyl] butanoate is CCCC(=O)O[C@@H](C#N)c1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of [(S)-[5-(2-chlorophenyl)furan-2-yl]-cyanomethyl] butanoate?
The InChIKey is YYTWOQFMKRBOPH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-2-5-16(19)21-15(10-18)14-9-8-13(20-14)11-6-3-4-7-12(11)17/h3-4,6-9,15H,2,5H2,1H3/t15-/m0/s1.
What are the key properties of [(S)-[5-(2-chlorophenyl)furan-2-yl]-cyanomethyl] butanoate?
[(S)-[5-(2-chlorophenyl)furan-2-yl]-cyanomethyl] butanoate has a molecular weight of 303.75 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[5-(2-chlorophenyl)furan-2-yl]-cyanomethyl] butanoate is sourced from PubChem (CID 101254063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).