(2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid

C19H16O4 — CID 70357439

IUPAC(2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid
SMILESO=C(C[C@H](Cc1ccccc1)C(=O)O)c1occ2ccccc12
InChIInChI=1S/C19H16O4/c20-17(18-16-9-5-4-8-14(16)12-23-18)11-15(19(21)22)10-13-6-2-1-3-7-13/h1-9,12,15H,10-11H2,(H,21,22)/t15-/m0/s1
InChIKeyXZYJWSGHZLTKKP-HNNXBMFYSA-N
MW308.33 g/mol
LogP3.95
Rot. Bonds6

About (2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid

(2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid (PubChem CID 70357439) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is (2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid
PubChem CID70357439
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name(2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid
SMILESO=C(C[C@H](Cc1ccccc1)C(=O)O)c1occ2ccccc12
InChIInChI=1S/C19H16O4/c20-17(18-16-9-5-4-8-14(16)12-23-18)11-15(19(21)22)10-13-6-2-1-3-7-13/h1-9,12,15H,10-11H2,(H,21,22)/t15-/m0/s1
InChIKeyXZYJWSGHZLTKKP-HNNXBMFYSA-N
XLogP3.95
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid (CID 70357439) is (2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid is O=C(C[C@H](Cc1ccccc1)C(=O)O)c1occ2ccccc12.
What is the InChIKey of (2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid?
The InChIKey is XZYJWSGHZLTKKP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16O4/c20-17(18-16-9-5-4-8-14(16)12-23-18)11-15(19(21)22)10-13-6-2-1-3-7-13/h1-9,12,15H,10-11H2,(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid?
(2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid has a molecular weight of 308.33 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid is sourced from PubChem (CID 70357439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).