[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate

C18H16O6 — CID 2410537

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1O
InChIInChI=1S/C18H16O6/c1-11-3-2-4-13(17(11)20)18(21)24-10-14(19)12-5-6-15-16(9-12)23-8-7-22-15/h2-6,9,20H,7-8,10H2,1H3
InChIKeyKOCFZPSOZMEPQD-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.51
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 2410537) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
PubChem CID2410537
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1O
InChIInChI=1S/C18H16O6/c1-11-3-2-4-13(17(11)20)18(21)24-10-14(19)12-5-6-15-16(9-12)23-8-7-22-15/h2-6,9,20H,7-8,10H2,1H3
InChIKeyKOCFZPSOZMEPQD-UHFFFAOYSA-N
XLogP2.51
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 17425090
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658445
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855831
[2-(3-fluorophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 8666926
[2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7416477
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841021
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7890937
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417661

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate (CID 2410537) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1O.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is KOCFZPSOZMEPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-11-3-2-4-13(17(11)20)18(21)24-10-14(19)12-5-6-15-16(9-12)23-8-7-22-15/h2-6,9,20H,7-8,10H2,1H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 328.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 2410537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).