(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate

C20H15FO5 — CID 3916170

IUPAC(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate
SMILESO=C(OCc1cc(F)cc2c1OC(c1ccccc1)OC2)c1ccco1
InChIInChI=1S/C20H15FO5/c21-16-9-14(11-24-19(22)17-7-4-8-23-17)18-15(10-16)12-25-20(26-18)13-5-2-1-3-6-13/h1-10,20H,11-12H2
InChIKeyFPCSTOKABRZNDB-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.38
Rot. Bonds4

About (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate

(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate (PubChem CID 3916170) has the molecular formula C20H15FO5 and a molecular weight of 354.33 g/mol. Its IUPAC name is (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate.

Molecular Properties

Compound Name(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate
PubChem CID3916170
Molecular FormulaC20H15FO5
Molecular Weight354.33 g/mol
Exact Mass354.09
IUPAC Name(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate
SMILESO=C(OCc1cc(F)cc2c1OC(c1ccccc1)OC2)c1ccco1
InChIInChI=1S/C20H15FO5/c21-16-9-14(11-24-19(22)17-7-4-8-23-17)18-15(10-16)12-25-20(26-18)13-5-2-1-3-6-13/h1-10,20H,11-12H2
InChIKeyFPCSTOKABRZNDB-UHFFFAOYSA-N
XLogP4.38
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Phenoxycarbonylphenyl) furan-2-carboxylate
CID 795637
2-oxo-4-phenyl-2H-chromen-7-yl furan-2-carboxylate
CID 721251
4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-furoate
CID 2972364
2-oxo-2H-chromen-4-yl furan-2-carboxylate
CID 664894
3-(4-fluorophenyl)-2-oxo-2H-chromen-7-yl 2-furoate
CID 1248364
(2R,4aR,6S,7S,8R,8aR)-2-(furan-2-yl)-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 44408679
furan-2-ylmethyl 9H-xanthene-9-carboxylate
CID 831636
[3-[(4-Fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] furan-2-carboxylate
CID 2730810
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(phenoxymethyl)furan-2-carboxylate
CID 9106789
Benzofuran isophthalate acetoxymethyl ester
CID 129627847
2-Fluoro[1,1'-biphenyl]-4-yl 2-furoate
CID 2767860
4-fluoro-2-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]phenyl furan-2-carboxylate
CID 5734973

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate?
The IUPAC name of (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate (CID 3916170) is (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate.
What is the SMILES notation for (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate?
The canonical SMILES for (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate is O=C(OCc1cc(F)cc2c1OC(c1ccccc1)OC2)c1ccco1.
What is the InChIKey of (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate?
The InChIKey is FPCSTOKABRZNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FO5/c21-16-9-14(11-24-19(22)17-7-4-8-23-17)18-15(10-16)12-25-20(26-18)13-5-2-1-3-6-13/h1-10,20H,11-12H2.
What are the key properties of (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate?
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate has a molecular weight of 354.33 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate is sourced from PubChem (CID 3916170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).