2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate

C20H16O6 — CID 94942522

IUPAC2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(OCc1ccc2c(c1)OCCO2)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C20H16O6/c21-16-10-15(19(22)14-4-2-1-3-13(14)16)20(23)26-11-12-5-6-17-18(9-12)25-8-7-24-17/h1-6,9-10,21-22H,7-8,11H2
InChIKeyMAJDKOKTQFYJKQ-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.38
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate

2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 94942522) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID94942522
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(OCc1ccc2c(c1)OCCO2)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C20H16O6/c21-16-10-15(19(22)14-4-2-1-3-13(14)16)20(23)26-11-12-5-6-17-18(9-12)25-8-7-24-17/h1-6,9-10,21-22H,7-8,11H2
InChIKeyMAJDKOKTQFYJKQ-UHFFFAOYSA-N
XLogP3.38
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 5132964
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553047
2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 156840191
1,2-oxazol-5-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 154771054
(4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 2626499
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 2-methylprop-2-enoate
CID 102497456
1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate
CID 7786393
(2-phenyl-1,3-thiazol-4-yl)methyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 2482716
methyl 2-[(1,4-dihydroxynaphthalene-2-carbonyl)oxymethyl]furan-3-carboxylate
CID 71898738
bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate
CID 12501641
(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841805
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate (CID 94942522) is 2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate is O=C(OCc1ccc2c(c1)OCCO2)c1cc(O)c2ccccc2c1O.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is MAJDKOKTQFYJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O6/c21-16-10-15(19(22)14-4-2-1-3-13(14)16)20(23)26-11-12-5-6-17-18(9-12)25-8-7-24-17/h1-6,9-10,21-22H,7-8,11H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate?
2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 352.34 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 94942522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).