(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(phenoxymethyl)furan-2-carboxylate

C21H17ClO6 — CID 9106789

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(phenoxymethyl)furan-2-carboxylate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1ccc(COc2ccccc2)o1
InChIInChI=1S/C21H17ClO6/c22-16-8-14-10-24-13-27-20(14)15(9-16)11-26-21(23)19-7-6-18(28-19)12-25-17-4-2-1-3-5-17/h1-9H,10-13H2
InChIKeyOFAIQYXWCOTVDZ-UHFFFAOYSA-N
MW400.81 g/mol
LogP4.74
Rot. Bonds6

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(phenoxymethyl)furan-2-carboxylate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(phenoxymethyl)furan-2-carboxylate (PubChem CID 9106789) has the molecular formula C21H17ClO6 and a molecular weight of 400.81 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(phenoxymethyl)furan-2-carboxylate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(phenoxymethyl)furan-2-carboxylate
PubChem CID9106789
Molecular FormulaC21H17ClO6
Molecular Weight400.81 g/mol
Exact Mass400.07
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(phenoxymethyl)furan-2-carboxylate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1ccc(COc2ccccc2)o1
InChIInChI=1S/C21H17ClO6/c22-16-8-14-10-24-13-27-20(14)15(9-16)11-26-21(23)19-7-6-18(28-19)12-25-17-4-2-1-3-5-17/h1-9H,10-13H2
InChIKeyOFAIQYXWCOTVDZ-UHFFFAOYSA-N
XLogP4.74
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(phenoxymethyl)furan-2-carboxylate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(phenoxymethyl)furan-2-carboxylate (CID 9106789) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(phenoxymethyl)furan-2-carboxylate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(phenoxymethyl)furan-2-carboxylate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(phenoxymethyl)furan-2-carboxylate is O=C(OCc1cc(Cl)cc2c1OCOC2)c1ccc(COc2ccccc2)o1.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(phenoxymethyl)furan-2-carboxylate?
The InChIKey is OFAIQYXWCOTVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO6/c22-16-8-14-10-24-13-27-20(14)15(9-16)11-26-21(23)19-7-6-18(28-19)12-25-17-4-2-1-3-5-17/h1-9H,10-13H2.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(phenoxymethyl)furan-2-carboxylate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(phenoxymethyl)furan-2-carboxylate has a molecular weight of 400.81 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(phenoxymethyl)furan-2-carboxylate is sourced from PubChem (CID 9106789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).