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

C21H24FNO5 — CID 126509248

IUPAC5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzamide
SMILESC=CC[C@H]1C[C@]2(C(C)Cc3cc(C(N)=O)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H24FNO5/c1-4-5-13-10-21(19(9-17(13)24)27-11-28-21)12(2)6-14-7-15(20(23)25)18(26-3)8-16(14)22/h4,7-9,12-13H,1,5-6,10-11H2,2-3H3,(H2,23,25)/t12?,13-,21+/m0/s1
InChIKeyWTVZWMIYFHBWAJ-OMCCKBBRSA-N
MW389.42 g/mol
LogP2.90
Rot. Bonds7

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

5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzamide (PubChem CID 126509248) has the molecular formula C21H24FNO5 and a molecular weight of 389.42 g/mol. Its IUPAC name is 5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzamide.

Molecular Properties

Compound Name5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzamide
PubChem CID126509248
Molecular FormulaC21H24FNO5
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzamide
SMILESC=CC[C@H]1C[C@]2(C(C)Cc3cc(C(N)=O)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H24FNO5/c1-4-5-13-10-21(19(9-17(13)24)27-11-28-21)12(2)6-14-7-15(20(23)25)18(26-3)8-16(14)22/h4,7-9,12-13H,1,5-6,10-11H2,2-3H3,(H2,23,25)/t12?,13-,21+/m0/s1
InChIKeyWTVZWMIYFHBWAJ-OMCCKBBRSA-N
XLogP2.90
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
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-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzamide?
The IUPAC name of 5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzamide (CID 126509248) is 5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzamide.
What is the SMILES notation for 5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzamide?
The canonical SMILES for 5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzamide is C=CC[C@H]1C[C@]2(C(C)Cc3cc(C(N)=O)c(OC)cc3F)OCOC2=CC1=O.
What is the InChIKey of 5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzamide?
The InChIKey is WTVZWMIYFHBWAJ-OMCCKBBRSA-N. The full InChI is InChI=1S/C21H24FNO5/c1-4-5-13-10-21(19(9-17(13)24)27-11-28-21)12(2)6-14-7-15(20(23)25)18(26-3)8-16(14)22/h4,7-9,12-13H,1,5-6,10-11H2,2-3H3,(H2,23,25)/t12?,13-,21+/m0/s1.
What are the key properties of 5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzamide?
5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzamide has a molecular weight of 389.42 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methoxybenzamide is sourced from PubChem (CID 126509248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).