2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate

C21H21F3O5 — CID 126545412

IUPAC2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate
SMILESC=C(F)COC(=O)[C@@H]1C[C@]2([C@@H](C)Cc3cc(F)c(C)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H21F3O5/c1-11-4-17(24)14(6-16(11)23)5-12(2)21-8-15(20(26)27-9-13(3)22)18(25)7-19(21)28-10-29-21/h4,6-7,12,15H,3,5,8-10H2,1-2H3/t12-,15+,21+/m0/s1
InChIKeyQHOBPXBLKAYBMR-QURLWZIUSA-N
MW410.39 g/mol
LogP3.69
Rot. Bonds6

About 2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate

2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate (PubChem CID 126545412) has the molecular formula C21H21F3O5 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate
PubChem CID126545412
Molecular FormulaC21H21F3O5
Molecular Weight410.39 g/mol
Exact Mass410.13
IUPAC Name2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate
SMILESC=C(F)COC(=O)[C@@H]1C[C@]2([C@@H](C)Cc3cc(F)c(C)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H21F3O5/c1-11-4-17(24)14(6-16(11)23)5-12(2)21-8-15(20(26)27-9-13(3)22)18(25)7-19(21)28-10-29-21/h4,6-7,12,15H,3,5,8-10H2,1-2H3/t12-,15+,21+/m0/s1
InChIKeyQHOBPXBLKAYBMR-QURLWZIUSA-N
XLogP3.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of 2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate (CID 126545412) is 2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for 2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for 2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate is C=C(F)COC(=O)[C@@H]1C[C@]2([C@@H](C)Cc3cc(F)c(C)cc3F)OCOC2=CC1=O.
What is the InChIKey of 2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is QHOBPXBLKAYBMR-QURLWZIUSA-N. The full InChI is InChI=1S/C21H21F3O5/c1-11-4-17(24)14(6-16(11)23)5-12(2)21-8-15(20(26)27-9-13(3)22)18(25)7-19(21)28-10-29-21/h4,6-7,12,15H,3,5,8-10H2,1-2H3/t12-,15+,21+/m0/s1.
What are the key properties of 2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate?
2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 410.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroprop-2-enyl (3aR,5R)-3a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-oxo-4,5-dihydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126545412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).