[1,2,2,2-tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

C31H18F10N2O8 — CID 20588744

IUPAC[1,2,2,2-tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCN1C(=O)c2ccc(OCOC(c3cccc(C(F)(OC(=O)c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)c3)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C31H18F10N2O8/c1-42-22(44)18-8-6-14(10-20(18)24(42)46)26(48)51-28(32,31(39,40)41)16-5-3-4-15(11-16)27(29(33,34)35,30(36,37)38)50-13-49-17-7-9-19-21(12-17)25(47)43(2)23(19)45/h3-12H,13H2,1-2H3
InChIKeyLDTXOOQEDFYECB-UHFFFAOYSA-N
MW736.47 g/mol
LogP6.05
Rot. Bonds8

About [1,2,2,2-tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

[1,2,2,2-tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 20588744) has the molecular formula C31H18F10N2O8 and a molecular weight of 736.47 g/mol. Its IUPAC name is [1,2,2,2-tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1,2,2,2-tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID20588744
Molecular FormulaC31H18F10N2O8
Molecular Weight736.47 g/mol
Exact Mass736.09
IUPAC Name[1,2,2,2-tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCN1C(=O)c2ccc(OCOC(c3cccc(C(F)(OC(=O)c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)c3)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C31H18F10N2O8/c1-42-22(44)18-8-6-14(10-20(18)24(42)46)26(48)51-28(32,31(39,40)41)16-5-3-4-15(11-16)27(29(33,34)35,30(36,37)38)50-13-49-17-7-9-19-21(12-17)25(47)43(2)23(19)45/h3-12H,13H2,1-2H3
InChIKeyLDTXOOQEDFYECB-UHFFFAOYSA-N
XLogP6.05
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.47
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [1,2,2,2-tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 20588767
Ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate
CID 20588779
[5-[2-[3,5-Bis(trifluoromethyl)benzoyl]oxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 57867083
Ethyl 4-[3-[[3-(1,3-benzodioxol-5-yl)-5-(3,3-difluoropyrrolidine-1-carbonyl)phenoxy]methyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate
CID 57905761
2-[5-(4-{1-Ethyl-1-[3-methyl4-((E)4,4,4-trifluoro-3-methoxymethoxy-3-trifluoromethyl-but-1-enyl)-phenyl]-propyl}-2-methyl-phenoxy)-pentyl]-isoindole-1,3-dione
CID 58598494
4-[3-{6-[3-Benzo[1,3]dioxol-5-yl-5-(3,3-difluoro-pyrrolidine-1-carbonyl)-phenoxy]-hexyl}-2-(2-ethoxycarbonyl-ethyl)-phenoxy]-butyric acid ethyl ester
CID 67339105
2-[5-[2-Methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]pentyl]isoindole-1,3-dione
CID 76827249
[4-[2-[4-(1,3-Dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 88424331
2-[3-[1,1-Difluoro-2-(5-formyloxy-1,3-dioxoisoindol-2-yl)ethoxy]-2,2-difluoropropyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 122679768
6-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360295
[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-hydroxy-3-oxo-2-prop-2-enyl-1H-isoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 141796953
5-ethenyl-6-methoxy-4-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-isoindol-1-one
CID 163221606

Frequently Asked Questions

What is the IUPAC name of [1,2,2,2-tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1,2,2,2-tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 20588744) is [1,2,2,2-tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1,2,2,2-tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1,2,2,2-tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is CN1C(=O)c2ccc(OCOC(c3cccc(C(F)(OC(=O)c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)c3)(C(F)(F)F)C(F)(F)F)cc2C1=O.
What is the InChIKey of [1,2,2,2-tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LDTXOOQEDFYECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F10N2O8/c1-42-22(44)18-8-6-14(10-20(18)24(42)46)26(48)51-28(32,31(39,40)41)16-5-3-4-15(11-16)27(29(33,34)35,30(36,37)38)50-13-49-17-7-9-19-21(12-17)25(47)43(2)23(19)45/h3-12H,13H2,1-2H3.
What are the key properties of [1,2,2,2-tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
[1,2,2,2-tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 736.47 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2,2,2-tetrafluoro-1-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]propan-2-yl]phenyl]ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 20588744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).