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

C21H22FNO4 — CID 126509605

IUPAC5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzonitrile
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(C#N)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H22FNO4/c1-4-5-14-10-21(20(9-18(14)24)26-12-27-21)13(2)6-15-7-16(11-23)19(25-3)8-17(15)22/h4,7-9,13-14H,1,5-6,10,12H2,2-3H3/t13-,14-,21+/m0/s1
InChIKeyGXQMUSLBAZYCHP-DGCWBMGLSA-N
MW371.41 g/mol
LogP3.68
Rot. Bonds6

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

5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzonitrile (PubChem CID 126509605) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 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]-4-fluoro-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]-4-fluoro-2-methoxybenzonitrile
PubChem CID126509605
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzonitrile
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(C#N)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H22FNO4/c1-4-5-14-10-21(20(9-18(14)24)26-12-27-21)13(2)6-15-7-16(11-23)19(25-3)8-17(15)22/h4,7-9,13-14H,1,5-6,10,12H2,2-3H3/t13-,14-,21+/m0/s1
InChIKeyGXQMUSLBAZYCHP-DGCWBMGLSA-N
XLogP3.68
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.68
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]-4-fluoro-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]-4-fluoro-2-methoxybenzonitrile (CID 126509605) is 5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-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]-4-fluoro-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]-4-fluoro-2-methoxybenzonitrile is C=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(C#N)c(OC)cc3F)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]-4-fluoro-2-methoxybenzonitrile?
The InChIKey is GXQMUSLBAZYCHP-DGCWBMGLSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-4-5-14-10-21(20(9-18(14)24)26-12-27-21)13(2)6-15-7-16(11-23)19(25-3)8-17(15)22/h4,7-9,13-14H,1,5-6,10,12H2,2-3H3/t13-,14-,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]-4-fluoro-2-methoxybenzonitrile?
5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzonitrile has a molecular weight of 371.41 g/mol, XLogP of 3.68, 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]-4-fluoro-2-methoxybenzonitrile is sourced from PubChem (CID 126509605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).