2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile

C25H26N2O2 — CID 24888604

IUPAC2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C25H26N2O2/c1-15-12-23-24(17(3)29-25(23)28)21(16(15)2)11-10-20-9-8-19(14-27-20)22-7-5-4-6-18(22)13-26/h4-11,14-17,21,23-24H,12H2,1-3H3/b11-10+/t15-,16+,17+,21-,23+,24-/m0/s1
InChIKeyUVVOPGZIYGSERI-PWJQJYQFSA-N
MW386.50 g/mol
LogP5.10
Rot. Bonds3

About 2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile

2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 24888604) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
PubChem CID24888604
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C25H26N2O2/c1-15-12-23-24(17(3)29-25(23)28)21(16(15)2)11-10-20-9-8-19(14-27-20)22-7-5-4-6-18(22)13-26/h4-11,14-17,21,23-24H,12H2,1-3H3/b11-10+/t15-,16+,17+,21-,23+,24-/m0/s1
InChIKeyUVVOPGZIYGSERI-PWJQJYQFSA-N
XLogP5.10
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile (CID 24888604) is 2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile is C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C.
What is the InChIKey of 2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The InChIKey is UVVOPGZIYGSERI-PWJQJYQFSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-15-12-23-24(17(3)29-25(23)28)21(16(15)2)11-10-20-9-8-19(14-27-20)22-7-5-4-6-18(22)13-26/h4-11,14-17,21,23-24H,12H2,1-3H3/b11-10+/t15-,16+,17+,21-,23+,24-/m0/s1.
What are the key properties of 2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile has a molecular weight of 386.50 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 24888604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).