[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate

C17H16O4 — CID 2318276

IUPAC[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C17H16O4/c1-12-6-8-13(9-7-12)17(18)20-11-14-10-19-15-4-2-3-5-16(15)21-14/h2-9,14H,10-11H2,1H3/t14-/m1/s1
InChIKeyZCXZXSMZAGHQBK-CQSZACIVSA-N
MW284.31 g/mol
LogP2.99
Rot. Bonds3

About [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate (PubChem CID 2318276) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
PubChem CID2318276
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C17H16O4/c1-12-6-8-13(9-7-12)17(18)20-11-14-10-19-15-4-2-3-5-16(15)21-14/h2-9,14H,10-11H2,1H3/t14-/m1/s1
InChIKeyZCXZXSMZAGHQBK-CQSZACIVSA-N
XLogP2.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 97061510
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate
CID 2315526
ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate
CID 975255
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678537
N-carbamothioyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylbenzamide
CID 174541538
2,3-dihydro-1,4-benzodioxin-3-ylmethyl N-[(4-methylphenyl)-methylsulfonylcarbamoyl]carbamate
CID 4058856
(6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 134174574
ethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate
CID 141377098
2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 43015733
2,3-dihydro-1,4-benzodioxin-3-yl-(4-methylphenyl)methanone
CID 43338806
2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 43026675

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate?
The IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate (CID 2318276) is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate?
The InChIKey is ZCXZXSMZAGHQBK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16O4/c1-12-6-8-13(9-7-12)17(18)20-11-14-10-19-15-4-2-3-5-16(15)21-14/h2-9,14H,10-11H2,1H3/t14-/m1/s1.
What are the key properties of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate?
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate has a molecular weight of 284.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 2318276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).