[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate

C19H18FNO5 — CID 55473173

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate
SMILESCc1ccc(F)cc1C(=O)OCC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C19H18FNO5/c1-12-6-7-13(20)8-15(12)19(23)25-11-18(22)21-9-14-10-24-16-4-2-3-5-17(16)26-14/h2-8,14H,9-11H2,1H3,(H,21,22)
InChIKeyNLZDPGDQSCEHMA-UHFFFAOYSA-N
MW359.35 g/mol
LogP2.25
Rot. Bonds5

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

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate (PubChem CID 55473173) has the molecular formula C19H18FNO5 and a molecular weight of 359.35 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate
PubChem CID55473173
Molecular FormulaC19H18FNO5
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate
SMILESCc1ccc(F)cc1C(=O)OCC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C19H18FNO5/c1-12-6-7-13(20)8-15(12)19(23)25-11-18(22)21-9-14-10-24-16-4-2-3-5-17(16)26-14/h2-8,14H,9-11H2,1H3,(H,21,22)
InChIKeyNLZDPGDQSCEHMA-UHFFFAOYSA-N
XLogP2.25
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7532422
[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-methylbenzoate
CID 7560338
[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] 2,4-dimethoxybenzoate
CID 18171279
[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-hydroxy-5-methoxybenzoate
CID 18171436
2-(2,4-difluorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 51174288
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 30990577
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 18171262
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7560404
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7434501

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate (CID 55473173) is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate is Cc1ccc(F)cc1C(=O)OCC(=O)NCC1COc2ccccc2O1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate?
The InChIKey is NLZDPGDQSCEHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO5/c1-12-6-7-13(20)8-15(12)19(23)25-11-18(22)21-9-14-10-24-16-4-2-3-5-17(16)26-14/h2-8,14H,9-11H2,1H3,(H,21,22).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate?
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate has a molecular weight of 359.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate is sourced from PubChem (CID 55473173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).