(6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one

C20H21F3O4 — CID 126509105

IUPAC(6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=C(F)C[C@H]1C[C@]2(C(C)Cc3cc(F)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C20H21F3O4/c1-11(4-13-6-16(23)18(25-3)7-15(13)22)20-9-14(5-12(2)21)17(24)8-19(20)26-10-27-20/h6-8,11,14H,2,4-5,9-10H2,1,3H3/t11?,14-,20+/m0/s1
InChIKeyRJOUKTCHUYJTSH-QTFOPDDFSA-N
MW382.38 g/mol
LogP4.24
Rot. Bonds6

About (6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one

(6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126509105) has the molecular formula C20H21F3O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is (6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126509105
Molecular FormulaC20H21F3O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name(6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=C(F)C[C@H]1C[C@]2(C(C)Cc3cc(F)c(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C20H21F3O4/c1-11(4-13-6-16(23)18(25-3)7-15(13)22)20-9-14(5-12(2)21)17(24)8-19(20)26-10-27-20/h6-8,11,14H,2,4-5,9-10H2,1,3H3/t11?,14-,20+/m0/s1
InChIKeyRJOUKTCHUYJTSH-QTFOPDDFSA-N
XLogP4.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one (CID 126509105) is (6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one is C=C(F)C[C@H]1C[C@]2(C(C)Cc3cc(F)c(OC)cc3F)OCOC2=CC1=O.
What is the InChIKey of (6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is RJOUKTCHUYJTSH-QTFOPDDFSA-N. The full InChI is InChI=1S/C20H21F3O4/c1-11(4-13-6-16(23)18(25-3)7-15(13)22)20-9-14(5-12(2)21)17(24)8-19(20)26-10-27-20/h6-8,11,14H,2,4-5,9-10H2,1,3H3/t11?,14-,20+/m0/s1.
What are the key properties of (6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one?
(6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 382.38 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aR)-7a-[1-(2,5-difluoro-4-methoxyphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126509105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).