ethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate

C36H41F8N3O8 — CID 172981817

IUPACethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate
SMILESCCOC(=O)C(CCC(F)F)(CCC(F)F)c1ccc(NC(=O)/C=N/O)cc1.CCOC(=O)C(CCC(F)F)(CCC(F)F)c1ccc2c(c1)C(=O)C(=O)N2
InChIInChI=1S/C18H22F4N2O4.C18H19F4NO4/c1-2-28-17(26)18(9-7-14(19)20,10-8-15(21)22)12-3-5-13(6-4-12)24-16(25)11-23-27;1-2-27-17(26)18(7-5-13(19)20,8-6-14(21)22)10-3-4-12-11(9-10)15(24)16(25)23-12/h3-6,11,14-15,27H,2,7-10H2,1H3,(H,24,25);3-4,9,13-14H,2,5-8H2,1H3,(H,23,24,25)/b23-11+;
InChIKeyWEARXHUGVYCMLK-YDLOHEMZSA-N
MW795.72 g/mol
LogP7.69
Rot. Bonds20

About ethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate

ethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate (PubChem CID 172981817) has the molecular formula C36H41F8N3O8 and a molecular weight of 795.72 g/mol. Its IUPAC name is ethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate.

Molecular Properties

Compound Nameethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate
PubChem CID172981817
Molecular FormulaC36H41F8N3O8
Molecular Weight795.72 g/mol
Exact Mass795.28
IUPAC Nameethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate
SMILESCCOC(=O)C(CCC(F)F)(CCC(F)F)c1ccc(NC(=O)/C=N/O)cc1.CCOC(=O)C(CCC(F)F)(CCC(F)F)c1ccc2c(c1)C(=O)C(=O)N2
InChIInChI=1S/C18H22F4N2O4.C18H19F4NO4/c1-2-28-17(26)18(9-7-14(19)20,10-8-15(21)22)12-3-5-13(6-4-12)24-16(25)11-23-27;1-2-27-17(26)18(7-5-13(19)20,8-6-14(21)22)10-3-4-12-11(9-10)15(24)16(25)23-12/h3-6,11,14-15,27H,2,7-10H2,1H3,(H,24,25);3-4,9,13-14H,2,5-8H2,1H3,(H,23,24,25)/b23-11+;
InChIKeyWEARXHUGVYCMLK-YDLOHEMZSA-N
XLogP7.69
TPSA160.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.72
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate with MolForge

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Related Compounds

ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpropanoate
CID 131732145
ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]-2-methylpentanoate
CID 131732146
ethyl 2-[4-[[(2Z)-2-hydroxyiminoacetyl]amino]phenyl]acetate
CID 124673407
N-(4-fluorophenyl)-2-hydroxyiminoacetamide
CID 6400930
N-(4-butylphenyl)-2-hydroxyiminoacetamide
CID 53405867
(2E)-N-(3-fluoro-4-methylphenyl)-2-hydroxyiminoacetamide
CID 71492732
2-hydroxyimino-N-(4-sulfamoylphenyl)acetamide
CID 53396757
N-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide
CID 6904540
ethane;5-methyl-1H-indole-2,3-dione
CID 167465051
ethyl 2-(3,3-difluoropropyl)-2-[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoacetyl]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-5,5-difluoropentanoate
CID 123741348
ethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate
CID 10637919
ethyl N-(4-tert-butylphenyl)carbamate
CID 20519065

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate?
The IUPAC name of ethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate (CID 172981817) is ethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate.
What is the SMILES notation for ethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate?
The canonical SMILES for ethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate is CCOC(=O)C(CCC(F)F)(CCC(F)F)c1ccc(NC(=O)/C=N/O)cc1.CCOC(=O)C(CCC(F)F)(CCC(F)F)c1ccc2c(c1)C(=O)C(=O)N2.
What is the InChIKey of ethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate?
The InChIKey is WEARXHUGVYCMLK-YDLOHEMZSA-N. The full InChI is InChI=1S/C18H22F4N2O4.C18H19F4NO4/c1-2-28-17(26)18(9-7-14(19)20,10-8-15(21)22)12-3-5-13(6-4-12)24-16(25)11-23-27;1-2-27-17(26)18(7-5-13(19)20,8-6-14(21)22)10-3-4-12-11(9-10)15(24)16(25)23-12/h3-6,11,14-15,27H,2,7-10H2,1H3,(H,24,25);3-4,9,13-14H,2,5-8H2,1H3,(H,23,24,25)/b23-11+;.
What are the key properties of ethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate?
ethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate has a molecular weight of 795.72 g/mol, XLogP of 7.69, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-difluoropropyl)-5,5-difluoro-2-[4-[[(2E)-2-hydroxyiminoacetyl]amino]phenyl]pentanoate;ethyl 2-(3,3-difluoropropyl)-2-(2,3-dioxo-1H-indol-5-yl)-5,5-difluoropentanoate is sourced from PubChem (CID 172981817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).