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

C24H24N2O2 — CID 91441594

IUPAC2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@H]2C(=O)OC[C@H]2C[C@@H]1C
InChIInChI=1S/C24H24N2O2/c1-15-11-19-14-28-24(27)23(19)21(16(15)2)10-9-20-8-7-18(13-26-20)22-6-4-3-5-17(22)12-25/h3-10,13,15-16,19,21,23H,11,14H2,1-2H3/t15-,16+,19+,21-,23-/m0/s1
InChIKeyZCIMWMNZPLHPNQ-DKOXFKRDSA-N
MW372.47 g/mol
LogP4.71
Rot. Bonds3

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

2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 91441594) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
PubChem CID91441594
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@H]2C(=O)OC[C@H]2C[C@@H]1C
InChIInChI=1S/C24H24N2O2/c1-15-11-19-14-28-24(27)23(19)21(16(15)2)10-9-20-8-7-18(13-26-20)22-6-4-3-5-17(22)12-25/h3-10,13,15-16,19,21,23H,11,14H2,1-2H3/t15-,16+,19+,21-,23-/m0/s1
InChIKeyZCIMWMNZPLHPNQ-DKOXFKRDSA-N
XLogP4.71
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-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-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile (CID 91441594) is 2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile is C[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@H]2C(=O)OC[C@H]2C[C@@H]1C.
What is the InChIKey of 2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
The InChIKey is ZCIMWMNZPLHPNQ-DKOXFKRDSA-N. The full InChI is InChI=1S/C24H24N2O2/c1-15-11-19-14-28-24(27)23(19)21(16(15)2)10-9-20-8-7-18(13-26-20)22-6-4-3-5-17(22)12-25/h3-10,13,15-16,19,21,23H,11,14H2,1-2H3/t15-,16+,19+,21-,23-/m0/s1.
What are the key properties of 2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile?
2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile has a molecular weight of 372.47 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 91441594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).