[2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate

C18H17F3N2O4 — CID 170207894

IUPAC[2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate
SMILESC=NOCC(O)COC(=O)c1ccc(F)c(F)c1Nc1ccc(C)cc1F
InChIInChI=1S/C18H17F3N2O4/c1-10-3-6-15(14(20)7-10)23-17-12(4-5-13(19)16(17)21)18(25)26-8-11(24)9-27-22-2/h3-7,11,23-24H,2,8-9H2,1H3
InChIKeyAGTQJUVUTNZABP-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.31
Rot. Bonds8

About [2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate

[2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate (PubChem CID 170207894) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is [2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate.

Molecular Properties

Compound Name[2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate
PubChem CID170207894
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name[2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate
SMILESC=NOCC(O)COC(=O)c1ccc(F)c(F)c1Nc1ccc(C)cc1F
InChIInChI=1S/C18H17F3N2O4/c1-10-3-6-15(14(20)7-10)23-17-12(4-5-13(19)16(17)21)18(25)26-8-11(24)9-27-22-2/h3-7,11,23-24H,2,8-9H2,1H3
InChIKeyAGTQJUVUTNZABP-UHFFFAOYSA-N
XLogP3.31
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
CID 171642357
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-hydroxybenzamide
CID 143223156
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
CID 164602895
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 143223174
(2,3,4,5,6-pentafluorophenyl) 2-(2,4-dimethylanilino)-3,4-difluorobenzoate
CID 142108958
4-fluoro-2-(2-fluoro-4-methylanilino)-3-methylbenzamide
CID 166873038
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
2-(2-chloro-4-methylanilino)-3,4-difluoro-N-(fluoromethoxy)benzamide
CID 143074005
1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane
CID 142912634
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide
CID 143019240
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(hydroxyamino)methyl]benzamide;ethane
CID 143173019

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate?
The IUPAC name of [2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate (CID 170207894) is [2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate.
What is the SMILES notation for [2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate?
The canonical SMILES for [2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate is C=NOCC(O)COC(=O)c1ccc(F)c(F)c1Nc1ccc(C)cc1F.
What is the InChIKey of [2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate?
The InChIKey is AGTQJUVUTNZABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-10-3-6-15(14(20)7-10)23-17-12(4-5-13(19)16(17)21)18(25)26-8-11(24)9-27-22-2/h3-7,11,23-24H,2,8-9H2,1H3.
What are the key properties of [2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate?
[2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate has a molecular weight of 382.34 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate is sourced from PubChem (CID 170207894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).