(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate

C22H18F2O5 — CID 9475240

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate
SMILESO=C(CCc1ccc(-c2ccccc2F)o1)OCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C22H18F2O5/c23-16-9-14-11-26-13-28-22(14)15(10-16)12-27-21(25)8-6-17-5-7-20(29-17)18-3-1-2-4-19(18)24/h1-5,7,9-10H,6,8,11-13H2
InChIKeyFACAKOIDKMGMSO-UHFFFAOYSA-N
MW400.38 g/mol
LogP4.77
Rot. Bonds6

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate (PubChem CID 9475240) has the molecular formula C22H18F2O5 and a molecular weight of 400.38 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate
PubChem CID9475240
Molecular FormulaC22H18F2O5
Molecular Weight400.38 g/mol
Exact Mass400.11
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate
SMILESO=C(CCc1ccc(-c2ccccc2F)o1)OCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C22H18F2O5/c23-16-9-14-11-26-13-28-22(14)15(10-16)12-27-21(25)8-6-17-5-7-20(29-17)18-3-1-2-4-19(18)24/h1-5,7,9-10H,6,8,11-13H2
InChIKeyFACAKOIDKMGMSO-UHFFFAOYSA-N
XLogP4.77
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate (CID 9475240) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate is O=C(CCc1ccc(-c2ccccc2F)o1)OCc1cc(F)cc2c1OCOC2.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate?
The InChIKey is FACAKOIDKMGMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2O5/c23-16-9-14-11-26-13-28-22(14)15(10-16)12-27-21(25)8-6-17-5-7-20(29-17)18-3-1-2-4-19(18)24/h1-5,7,9-10H,6,8,11-13H2.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate has a molecular weight of 400.38 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate is sourced from PubChem (CID 9475240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).