[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate

C19H19NO7 — CID 18171436

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)OCC(=O)NCC2COc3ccccc3O2)c1
InChIInChI=1S/C19H19NO7/c1-24-12-6-7-15(21)14(8-12)19(23)26-11-18(22)20-9-13-10-25-16-4-2-3-5-17(16)27-13/h2-8,13,21H,9-11H2,1H3,(H,20,22)
InChIKeyRZKVWMZHYHOMHE-UHFFFAOYSA-N
MW373.36 g/mol
LogP1.51
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate (PubChem CID 18171436) has the molecular formula C19H19NO7 and a molecular weight of 373.36 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
PubChem CID18171436
Molecular FormulaC19H19NO7
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)OCC(=O)NCC2COc3ccccc3O2)c1
InChIInChI=1S/C19H19NO7/c1-24-12-6-7-15(21)14(8-12)19(23)26-11-18(22)20-9-13-10-25-16-4-2-3-5-17(16)27-13/h2-8,13,21H,9-11H2,1H3,(H,20,22)
InChIKeyRZKVWMZHYHOMHE-UHFFFAOYSA-N
XLogP1.51
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7434396
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 18171279
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7532422
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 18171281
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate
CID 55473173
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 18171262
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 7433078
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7433955
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-methylbenzoate
CID 7560338
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 30990577
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7560404
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7433992

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate (CID 18171436) is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate is COc1ccc(O)c(C(=O)OCC(=O)NCC2COc3ccccc3O2)c1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?
The InChIKey is RZKVWMZHYHOMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7/c1-24-12-6-7-15(21)14(8-12)19(23)26-11-18(22)20-9-13-10-25-16-4-2-3-5-17(16)27-13/h2-8,13,21H,9-11H2,1H3,(H,20,22).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate has a molecular weight of 373.36 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 18171436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).