deuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid

C39H43FN4O13 — CID 167550970

IUPACdeuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid
SMILESO=C(O)CCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=CCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.[2H]CF
InChIInChI=1S/C19H20N2O7.C19H20N2O6.CH3F/c22-14-9-8-12(17(25)20-14)21-18(26)11-5-4-6-13(16(11)19(21)27)28-10-3-1-2-7-15(23)24;22-10-3-1-2-4-11-27-14-7-5-6-12-16(14)19(26)21(18(12)25)13-8-9-15(23)20-17(13)24;1-2/h4-6,12H,1-3,7-10H2,(H,23,24)(H,20,22,25);5-7,10,13H,1-4,8-9,11H2,(H,20,23,24);1H3/i;;1D
InChIKeyCJXGJPWRQJAGNA-PRQZKWGPSA-N
MW795.79 g/mol
LogP2.92
Rot. Bonds16

About deuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid

deuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid (PubChem CID 167550970) has the molecular formula C39H43FN4O13 and a molecular weight of 795.79 g/mol. Its IUPAC name is deuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid.

Molecular Properties

Compound Namedeuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid
PubChem CID167550970
Molecular FormulaC39H43FN4O13
Molecular Weight795.79 g/mol
Exact Mass795.29
IUPAC Namedeuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid
SMILESO=C(O)CCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=CCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.[2H]CF
InChIInChI=1S/C19H20N2O7.C19H20N2O6.CH3F/c22-14-9-8-12(17(25)20-14)21-18(26)11-5-4-6-13(16(11)19(21)27)28-10-3-1-2-7-15(23)24;22-10-3-1-2-4-11-27-14-7-5-6-12-16(14)19(26)21(18(12)25)13-8-9-15(23)20-17(13)24;1-2/h4-6,12H,1-3,7-10H2,(H,23,24)(H,20,22,25);5-7,10,13H,1-4,8-9,11H2,(H,20,23,24);1H3/i;;1D
InChIKeyCJXGJPWRQJAGNA-PRQZKWGPSA-N
XLogP2.92
TPSA239.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.79
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze deuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid with MolForge

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Related Compounds

deuterio(fluoro)methane;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanal;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid
CID 167639947
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid;methane
CID 159948017
2-(2,6-dioxopiperidin-3-yl)-4-(11-oxododecoxy)isoindole-1,3-dione
CID 170374507
3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid
CID 166007679
tert-butyl 3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoate;3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanoic acid;methane;2,2,2-trifluoroacetaldehyde
CID 167705202
12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid
CID 168679816
tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid
CID 167677444
2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]acetic acid
CID 150803876
4-(8-aminooctoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 121448705
tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate
CID 166007620
4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 146150393
2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propanoic acid
CID 175284105

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid?
The IUPAC name of deuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid (CID 167550970) is deuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid.
What is the SMILES notation for deuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid?
The canonical SMILES for deuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid is O=C(O)CCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=CCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid?
The InChIKey is CJXGJPWRQJAGNA-PRQZKWGPSA-N. The full InChI is InChI=1S/C19H20N2O7.C19H20N2O6.CH3F/c22-14-9-8-12(17(25)20-14)21-18(26)11-5-4-6-13(16(11)19(21)27)28-10-3-1-2-7-15(23)24;22-10-3-1-2-4-11-27-14-7-5-6-12-16(14)19(26)21(18(12)25)13-8-9-15(23)20-17(13)24;1-2/h4-6,12H,1-3,7-10H2,(H,23,24)(H,20,22,25);5-7,10,13H,1-4,8-9,11H2,(H,20,23,24);1H3/i;;1D.
What are the key properties of deuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid?
deuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid has a molecular weight of 795.79 g/mol, XLogP of 2.92, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid is sourced from PubChem (CID 167550970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).