[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate

C18H16F2N2O6 — CID 7602604

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NCCO)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H16F2N2O6/c19-18(20)27-14-6-5-11(9-15(14)28-18)22-16(24)10-26-17(25)12-3-1-2-4-13(12)21-7-8-23/h1-6,9,21,23H,7-8,10H2,(H,22,24)
InChIKeyFJQNDCYQHHYURU-UHFFFAOYSA-N
MW394.33 g/mol
LogP2.21
Rot. Bonds7

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 7602604) has the molecular formula C18H16F2N2O6 and a molecular weight of 394.33 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
PubChem CID7602604
Molecular FormulaC18H16F2N2O6
Molecular Weight394.33 g/mol
Exact Mass394.10
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NCCO)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H16F2N2O6/c19-18(20)27-14-6-5-11(9-15(14)28-18)22-16(24)10-26-17(25)12-3-1-2-4-13(12)21-7-8-23/h1-6,9,21,23H,7-8,10H2,(H,22,24)
InChIKeyFJQNDCYQHHYURU-UHFFFAOYSA-N
XLogP2.21
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate with MolForge

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Related Compounds

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 7224284
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484674
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 40955708
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
CID 7868398
[2-oxo-2-(4-phenylanilino)ethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602381
[2-(3-chloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 2386420
[2-(3-ethylanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602317
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7603228
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697986
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3570516
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833514
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate (CID 7602604) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate is O=C(COC(=O)c1ccccc1NCCO)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The InChIKey is FJQNDCYQHHYURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O6/c19-18(20)27-14-6-5-11(9-15(14)28-18)22-16(24)10-26-17(25)12-3-1-2-4-13(12)21-7-8-23/h1-6,9,21,23H,7-8,10H2,(H,22,24).
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 394.33 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 7602604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).