[(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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).