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

C26H28N2O2 — CID 70687424

IUPAC3-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(C#N)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C26H28N2O2/c1-4-22-16(2)12-24-25(17(3)30-26(24)29)23(22)11-10-21-9-8-20(15-28-21)19-7-5-6-18(13-19)14-27/h5-11,13,15-17,22-25H,4,12H2,1-3H3/b11-10+/t16-,17+,22+,23-,24+,25-/m0/s1
InChIKeyUKWRRTFFJMTUIX-RLKLDDTBSA-N
MW400.52 g/mol
LogP5.49
Rot. Bonds4

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

3-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 70687424) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
PubChem CID70687424
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name3-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(C#N)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C26H28N2O2/c1-4-22-16(2)12-24-25(17(3)30-26(24)29)23(22)11-10-21-9-8-20(15-28-21)19-7-5-6-18(13-19)14-27/h5-11,13,15-17,22-25H,4,12H2,1-3H3/b11-10+/t16-,17+,22+,23-,24+,25-/m0/s1
InChIKeyUKWRRTFFJMTUIX-RLKLDDTBSA-N
XLogP5.49
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-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 3-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 3-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile (CID 70687424) is 3-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 3-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile is CC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(C#N)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C.
What is the InChIKey of 3-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The InChIKey is UKWRRTFFJMTUIX-RLKLDDTBSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-4-22-16(2)12-24-25(17(3)30-26(24)29)23(22)11-10-21-9-8-20(15-28-21)19-7-5-6-18(13-19)14-27/h5-11,13,15-17,22-25H,4,12H2,1-3H3/b11-10+/t16-,17+,22+,23-,24+,25-/m0/s1.
What are the key properties of 3-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
3-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile has a molecular weight of 400.52 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 70687424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).