3-[(2R,3aS)-3-methylidene-4-oxo-2-phenyl-5,6-dihydro-1-benzofuran-3a-yl]propanenitrile

C18H17NO2 — CID 24829043

IUPAC3-[(2R,3aS)-3-methylidene-4-oxo-2-phenyl-5,6-dihydro-1-benzofuran-3a-yl]propanenitrile
SMILESC=C1[C@@H](c2ccccc2)OC2=CCCC(=O)[C@@]12CCC#N
InChIInChI=1S/C18H17NO2/c1-13-17(14-7-3-2-4-8-14)21-16-10-5-9-15(20)18(13,16)11-6-12-19/h2-4,7-8,10,17H,1,5-6,9,11H2/t17-,18+/m0/s1
InChIKeyZCYCDMSZDDYVJW-ZWKOTPCHSA-N
MW279.34 g/mol
LogP3.85
Rot. Bonds3

About 3-[(2R,3aS)-3-methylidene-4-oxo-2-phenyl-5,6-dihydro-1-benzofuran-3a-yl]propanenitrile

3-[(2R,3aS)-3-methylidene-4-oxo-2-phenyl-5,6-dihydro-1-benzofuran-3a-yl]propanenitrile (PubChem CID 24829043) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(2R,3aS)-3-methylidene-4-oxo-2-phenyl-5,6-dihydro-1-benzofuran-3a-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2R,3aS)-3-methylidene-4-oxo-2-phenyl-5,6-dihydro-1-benzofuran-3a-yl]propanenitrile
PubChem CID24829043
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-[(2R,3aS)-3-methylidene-4-oxo-2-phenyl-5,6-dihydro-1-benzofuran-3a-yl]propanenitrile
SMILESC=C1[C@@H](c2ccccc2)OC2=CCCC(=O)[C@@]12CCC#N
InChIInChI=1S/C18H17NO2/c1-13-17(14-7-3-2-4-8-14)21-16-10-5-9-15(20)18(13,16)11-6-12-19/h2-4,7-8,10,17H,1,5-6,9,11H2/t17-,18+/m0/s1
InChIKeyZCYCDMSZDDYVJW-ZWKOTPCHSA-N
XLogP3.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3aS)-3-methylidene-4-oxo-2-phenyl-5,6-dihydro-1-benzofuran-3a-yl]propanenitrile?
The IUPAC name of 3-[(2R,3aS)-3-methylidene-4-oxo-2-phenyl-5,6-dihydro-1-benzofuran-3a-yl]propanenitrile (CID 24829043) is 3-[(2R,3aS)-3-methylidene-4-oxo-2-phenyl-5,6-dihydro-1-benzofuran-3a-yl]propanenitrile.
What is the SMILES notation for 3-[(2R,3aS)-3-methylidene-4-oxo-2-phenyl-5,6-dihydro-1-benzofuran-3a-yl]propanenitrile?
The canonical SMILES for 3-[(2R,3aS)-3-methylidene-4-oxo-2-phenyl-5,6-dihydro-1-benzofuran-3a-yl]propanenitrile is C=C1[C@@H](c2ccccc2)OC2=CCCC(=O)[C@@]12CCC#N.
What is the InChIKey of 3-[(2R,3aS)-3-methylidene-4-oxo-2-phenyl-5,6-dihydro-1-benzofuran-3a-yl]propanenitrile?
The InChIKey is ZCYCDMSZDDYVJW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13-17(14-7-3-2-4-8-14)21-16-10-5-9-15(20)18(13,16)11-6-12-19/h2-4,7-8,10,17H,1,5-6,9,11H2/t17-,18+/m0/s1.
What are the key properties of 3-[(2R,3aS)-3-methylidene-4-oxo-2-phenyl-5,6-dihydro-1-benzofuran-3a-yl]propanenitrile?
3-[(2R,3aS)-3-methylidene-4-oxo-2-phenyl-5,6-dihydro-1-benzofuran-3a-yl]propanenitrile has a molecular weight of 279.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3aS)-3-methylidene-4-oxo-2-phenyl-5,6-dihydro-1-benzofuran-3a-yl]propanenitrile is sourced from PubChem (CID 24829043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).