prop-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

C21H22F2O5 — CID 126545339

IUPACprop-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=CCOC(=O)[C@@H]1C[C@]2([C@@H](C)Cc3cc(F)c(C)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H22F2O5/c1-4-5-26-20(25)15-10-21(19(9-18(15)24)27-11-28-21)13(3)7-14-8-16(22)12(2)6-17(14)23/h4,6,8-9,13,15H,1,5,7,10-11H2,2-3H3/t13-,15+,21+/m0/s1
InChIKeyNCGNPEYLNSHRCQ-QDUSTFBWSA-N
MW392.40 g/mol
LogP3.40
Rot. Bonds6

About prop-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

prop-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 126545339) has the molecular formula C21H22F2O5 and a molecular weight of 392.40 g/mol. Its IUPAC name is prop-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 Nameprop-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 CID126545339
Molecular FormulaC21H22F2O5
Molecular Weight392.40 g/mol
Exact Mass392.14
IUPAC Nameprop-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=CCOC(=O)[C@@H]1C[C@]2([C@@H](C)Cc3cc(F)c(C)cc3F)OCOC2=CC1=O
InChIInChI=1S/C21H22F2O5/c1-4-5-26-20(25)15-10-21(19(9-18(15)24)27-11-28-21)13(3)7-14-8-16(22)12(2)6-17(14)23/h4,6,8-9,13,15H,1,5,7,10-11H2,2-3H3/t13-,15+,21+/m0/s1
InChIKeyNCGNPEYLNSHRCQ-QDUSTFBWSA-N
XLogP3.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-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 prop-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 126545339) is prop-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 prop-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 prop-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=CCOC(=O)[C@@H]1C[C@]2([C@@H](C)Cc3cc(F)c(C)cc3F)OCOC2=CC1=O.
What is the InChIKey of prop-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 NCGNPEYLNSHRCQ-QDUSTFBWSA-N. The full InChI is InChI=1S/C21H22F2O5/c1-4-5-26-20(25)15-10-21(19(9-18(15)24)27-11-28-21)13(3)7-14-8-16(22)12(2)6-17(14)23/h4,6,8-9,13,15H,1,5,7,10-11H2,2-3H3/t13-,15+,21+/m0/s1.
What are the key properties of prop-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?
prop-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 392.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-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 126545339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).