2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate

C21H18O6 — CID 42982499

IUPAC2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate
SMILESO=C(OCC1COc2ccccc2O1)c1ccc(COc2ccccc2)o1
InChIInChI=1S/C21H18O6/c22-21(25-14-17-13-24-18-8-4-5-9-19(18)27-17)20-11-10-16(26-20)12-23-15-6-2-1-3-7-15/h1-11,17H,12-14H2
InChIKeyHCJQWTJCHUQQCB-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.86
Rot. Bonds6

About 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate

2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate (PubChem CID 42982499) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate
PubChem CID42982499
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate
SMILESO=C(OCC1COc2ccccc2O1)c1ccc(COc2ccccc2)o1
InChIInChI=1S/C21H18O6/c22-21(25-14-17-13-24-18-8-4-5-9-19(18)27-17)20-11-10-16(26-20)12-23-15-6-2-1-3-7-15/h1-11,17H,12-14H2
InChIKeyHCJQWTJCHUQQCB-UHFFFAOYSA-N
XLogP3.86
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate
CID 2315526
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate
CID 39903202
(4-nitrophenyl)methyl 5-(phenoxymethyl)furan-2-carboxylate
CID 7893053
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 16594643
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468711
2-[[5-(phenoxymethyl)furan-2-carbonyl]amino]acetic acid
CID 82043257
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)benzoic acid
CID 43214838
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid
CID 84617965
N-methyl-5-(phenoxymethyl)furan-2-carboxamide
CID 7678218
[2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468729

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate (CID 42982499) is 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate is O=C(OCC1COc2ccccc2O1)c1ccc(COc2ccccc2)o1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate?
The InChIKey is HCJQWTJCHUQQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c22-21(25-14-17-13-24-18-8-4-5-9-19(18)27-17)20-11-10-16(26-20)12-23-15-6-2-1-3-7-15/h1-11,17H,12-14H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate?
2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate is sourced from PubChem (CID 42982499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).