4-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide

C23H18F2N2O6 — CID 58307197

IUPAC4-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide
SMILESO=C1CCC(N2C(=O)c3cccc(CNC(=O)c4ccc(OC(F)F)cc4)c3C2=O)C(=O)C1
InChIInChI=1S/C23H18F2N2O6/c24-23(25)33-15-7-4-12(5-8-15)20(30)26-11-13-2-1-3-16-19(13)22(32)27(21(16)31)17-9-6-14(28)10-18(17)29/h1-5,7-8,17,23H,6,9-11H2,(H,26,30)
InChIKeyHNGUVYMEJMZSEX-UHFFFAOYSA-N
MW456.40 g/mol
LogP2.50
Rot. Bonds6

About 4-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide

4-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide (PubChem CID 58307197) has the molecular formula C23H18F2N2O6 and a molecular weight of 456.40 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide
PubChem CID58307197
Molecular FormulaC23H18F2N2O6
Molecular Weight456.40 g/mol
Exact Mass456.11
IUPAC Name4-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide
SMILESO=C1CCC(N2C(=O)c3cccc(CNC(=O)c4ccc(OC(F)F)cc4)c3C2=O)C(=O)C1
InChIInChI=1S/C23H18F2N2O6/c24-23(25)33-15-7-4-12(5-8-15)20(30)26-11-13-2-1-3-16-19(13)22(32)27(21(16)31)17-9-6-14(28)10-18(17)29/h1-5,7-8,17,23H,6,9-11H2,(H,26,30)
InChIKeyHNGUVYMEJMZSEX-UHFFFAOYSA-N
XLogP2.50
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 2815658
2,3-Dihydro-3-oxo-2-(tetrahydro-2H-pyran-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540282
3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540283
tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate
CID 44540374
2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540469
2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540470
2-(2-morpholin-4-ylethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540656
tert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 44540754
2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540839
2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44543890
2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44543891
2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544123

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide (CID 58307197) is 4-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide is O=C1CCC(N2C(=O)c3cccc(CNC(=O)c4ccc(OC(F)F)cc4)c3C2=O)C(=O)C1.
What is the InChIKey of 4-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide?
The InChIKey is HNGUVYMEJMZSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O6/c24-23(25)33-15-7-4-12(5-8-15)20(30)26-11-13-2-1-3-16-19(13)22(32)27(21(16)31)17-9-6-14(28)10-18(17)29/h1-5,7-8,17,23H,6,9-11H2,(H,26,30).
What are the key properties of 4-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide?
4-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide has a molecular weight of 456.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]benzamide is sourced from PubChem (CID 58307197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).