(2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile

C18H13NO2 — CID 129369913

IUPAC(2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cccc([C@@H](C#N)C(=O)c2coc3ccccc23)c1
InChIInChI=1S/C18H13NO2/c1-12-5-4-6-13(9-12)15(10-19)18(20)16-11-21-17-8-3-2-7-14(16)17/h2-9,11,15H,1H3/t15-/m1/s1
InChIKeyVVBNRACYBSVWGH-OAHLLOKOSA-N
MW275.31 g/mol
LogP4.23
Rot. Bonds3

About (2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile

(2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile (PubChem CID 129369913) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
PubChem CID129369913
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Name(2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cccc([C@@H](C#N)C(=O)c2coc3ccccc23)c1
InChIInChI=1S/C18H13NO2/c1-12-5-4-6-13(9-12)15(10-19)18(20)16-11-21-17-8-3-2-7-14(16)17/h2-9,11,15H,1H3/t15-/m1/s1
InChIKeyVVBNRACYBSVWGH-OAHLLOKOSA-N
XLogP4.23
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile 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 (2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of (2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile (CID 129369913) is (2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for (2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for (2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile is Cc1cccc([C@@H](C#N)C(=O)c2coc3ccccc23)c1.
What is the InChIKey of (2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The InChIKey is VVBNRACYBSVWGH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H13NO2/c1-12-5-4-6-13(9-12)15(10-19)18(20)16-11-21-17-8-3-2-7-14(16)17/h2-9,11,15H,1H3/t15-/m1/s1.
What are the key properties of (2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile?
(2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile has a molecular weight of 275.31 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 129369913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).