(2R,3R)-3-phenyl-2-(pyridine-2-carbonyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

C20H17NO3 — CID 102410931

IUPAC(2R,3R)-3-phenyl-2-(pyridine-2-carbonyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESO=C1CCCC2=C1[C@@H](c1ccccc1)[C@H](C(=O)c1ccccn1)O2
InChIInChI=1S/C20H17NO3/c22-15-10-6-11-16-18(15)17(13-7-2-1-3-8-13)20(24-16)19(23)14-9-4-5-12-21-14/h1-5,7-9,12,17,20H,6,10-11H2/t17-,20-/m1/s1
InChIKeyVDANEWAENFHODG-YLJYHZDGSA-N
MW319.36 g/mol
LogP3.45
Rot. Bonds3

About (2R,3R)-3-phenyl-2-(pyridine-2-carbonyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

(2R,3R)-3-phenyl-2-(pyridine-2-carbonyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 102410931) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2R,3R)-3-phenyl-2-(pyridine-2-carbonyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name(2R,3R)-3-phenyl-2-(pyridine-2-carbonyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID102410931
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name(2R,3R)-3-phenyl-2-(pyridine-2-carbonyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESO=C1CCCC2=C1[C@@H](c1ccccc1)[C@H](C(=O)c1ccccn1)O2
InChIInChI=1S/C20H17NO3/c22-15-10-6-11-16-18(15)17(13-7-2-1-3-8-13)20(24-16)19(23)14-9-4-5-12-21-14/h1-5,7-9,12,17,20H,6,10-11H2/t17-,20-/m1/s1
InChIKeyVDANEWAENFHODG-YLJYHZDGSA-N
XLogP3.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-phenyl-2-(pyridine-2-carbonyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of (2R,3R)-3-phenyl-2-(pyridine-2-carbonyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 102410931) is (2R,3R)-3-phenyl-2-(pyridine-2-carbonyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for (2R,3R)-3-phenyl-2-(pyridine-2-carbonyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for (2R,3R)-3-phenyl-2-(pyridine-2-carbonyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is O=C1CCCC2=C1[C@@H](c1ccccc1)[C@H](C(=O)c1ccccn1)O2.
What is the InChIKey of (2R,3R)-3-phenyl-2-(pyridine-2-carbonyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is VDANEWAENFHODG-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H17NO3/c22-15-10-6-11-16-18(15)17(13-7-2-1-3-8-13)20(24-16)19(23)14-9-4-5-12-21-14/h1-5,7-9,12,17,20H,6,10-11H2/t17-,20-/m1/s1.
What are the key properties of (2R,3R)-3-phenyl-2-(pyridine-2-carbonyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
(2R,3R)-3-phenyl-2-(pyridine-2-carbonyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one has a molecular weight of 319.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-phenyl-2-(pyridine-2-carbonyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 102410931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).