5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzonitrile

C21H23NO4 — CID 126508562

IUPAC5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzonitrile
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(C#N)c3)OCOC2=CC1=O
InChIInChI=1S/C21H23NO4/c1-4-5-16-11-21(20(10-18(16)23)25-13-26-21)14(2)8-15-6-7-19(24-3)17(9-15)12-22/h4,6-7,9-10,14,16H,1,5,8,11,13H2,2-3H3/t14-,16-,21+/m0/s1
InChIKeyJWKVIBKLNXCNLK-WDUKFBBWSA-N
MW353.42 g/mol
LogP3.54
Rot. Bonds6

About 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzonitrile

5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzonitrile (PubChem CID 126508562) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzonitrile
PubChem CID126508562
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzonitrile
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(C#N)c3)OCOC2=CC1=O
InChIInChI=1S/C21H23NO4/c1-4-5-16-11-21(20(10-18(16)23)25-13-26-21)14(2)8-15-6-7-19(24-3)17(9-15)12-22/h4,6-7,9-10,14,16H,1,5,8,11,13H2,2-3H3/t14-,16-,21+/m0/s1
InChIKeyJWKVIBKLNXCNLK-WDUKFBBWSA-N
XLogP3.54
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzonitrile (CID 126508562) is 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzonitrile is C=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(C#N)c3)OCOC2=CC1=O.
What is the InChIKey of 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzonitrile?
The InChIKey is JWKVIBKLNXCNLK-WDUKFBBWSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-5-16-11-21(20(10-18(16)23)25-13-26-21)14(2)8-15-6-7-19(24-3)17(9-15)12-22/h4,6-7,9-10,14,16H,1,5,8,11,13H2,2-3H3/t14-,16-,21+/m0/s1.
What are the key properties of 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzonitrile?
5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzonitrile has a molecular weight of 353.42 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxybenzonitrile is sourced from PubChem (CID 126508562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).