N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide

C20H22F3N3O6 — CID 143019240

IUPACN-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide
SMILESCc1ccc(Nc2c(C(=O)NOCC(O)CO)cc(/C=N/OCCO)c(F)c2F)c(F)c1
InChIInChI=1S/C20H22F3N3O6/c1-11-2-3-16(15(21)6-11)25-19-14(20(30)26-32-10-13(29)9-28)7-12(17(22)18(19)23)8-24-31-5-4-27/h2-3,6-8,13,25,27-29H,4-5,9-10H2,1H3,(H,26,30)/b24-8+
InChIKeyDQWICSKTVLVAOK-KTZMUZOWSA-N
MW457.41 g/mol
LogP1.51
Rot. Bonds11

About N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide

N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide (PubChem CID 143019240) has the molecular formula C20H22F3N3O6 and a molecular weight of 457.41 g/mol. Its IUPAC name is N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide
PubChem CID143019240
Molecular FormulaC20H22F3N3O6
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC NameN-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide
SMILESCc1ccc(Nc2c(C(=O)NOCC(O)CO)cc(/C=N/OCCO)c(F)c2F)c(F)c1
InChIInChI=1S/C20H22F3N3O6/c1-11-2-3-16(15(21)6-11)25-19-14(20(30)26-32-10-13(29)9-28)7-12(17(22)18(19)23)8-24-31-5-4-27/h2-3,6-8,13,25,27-29H,4-5,9-10H2,1H3,(H,26,30)/b24-8+
InChIKeyDQWICSKTVLVAOK-KTZMUZOWSA-N
XLogP1.51
TPSA132.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(Z)-2-hydroxyethoxyiminomethyl]benzamide
CID 143019291
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide
CID 143019288
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide
CID 143019238
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide
CID 143019243
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane
CID 143173110
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methoxy-3-methylbutoxy)iminomethyl]benzamide
CID 72804192
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)ethoxy]-5-(2-hydroxyethoxyiminomethyl)benzamide
CID 72822890
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxy-5-(2-hydroxyethoxyiminomethyl)benzamide
CID 85418493
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(3-hydroxypropoxyiminomethyl)benzamide
CID 85426389
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-(2-methylpropanoylamino)ethoxyiminomethyl]benzamide
CID 59348024
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyiminoethoxyiminomethyl]benzamide
CID 172962885

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide?
The IUPAC name of N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide (CID 143019240) is N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide.
What is the SMILES notation for N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide?
The canonical SMILES for N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide is Cc1ccc(Nc2c(C(=O)NOCC(O)CO)cc(/C=N/OCCO)c(F)c2F)c(F)c1.
What is the InChIKey of N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide?
The InChIKey is DQWICSKTVLVAOK-KTZMUZOWSA-N. The full InChI is InChI=1S/C20H22F3N3O6/c1-11-2-3-16(15(21)6-11)25-19-14(20(30)26-32-10-13(29)9-28)7-12(17(22)18(19)23)8-24-31-5-4-27/h2-3,6-8,13,25,27-29H,4-5,9-10H2,1H3,(H,26,30)/b24-8+.
What are the key properties of N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide?
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide has a molecular weight of 457.41 g/mol, XLogP of 1.51, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide is sourced from PubChem (CID 143019240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).