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

C37H39FN4O13 — CID 167639947

IUPACdeuterio(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
SMILESO=C(O)CCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=CCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.[2H]CF
InChIInChI=1S/C18H18N2O7.C18H18N2O6.CH3F/c21-13-8-7-11(16(24)19-13)20-17(25)10-4-3-5-12(15(10)18(20)26)27-9-2-1-6-14(22)23;21-9-2-1-3-10-26-13-6-4-5-11-15(13)18(25)20(17(11)24)12-7-8-14(22)19-16(12)23;1-2/h3-5,11H,1-2,6-9H2,(H,22,23)(H,19,21,24);4-6,9,12H,1-3,7-8,10H2,(H,19,22,23);1H3/i;;1D
InChIKeyPAKISXBBTWEDNS-PRQZKWGPSA-N
MW767.74 g/mol
LogP2.14
Rot. Bonds14

About 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

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 (PubChem CID 167639947) has the molecular formula C37H39FN4O13 and a molecular weight of 767.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedeuterio(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
PubChem CID167639947
Molecular FormulaC37H39FN4O13
Molecular Weight767.74 g/mol
Exact Mass767.26
IUPAC Namedeuterio(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
SMILESO=C(O)CCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=CCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.[2H]CF
InChIInChI=1S/C18H18N2O7.C18H18N2O6.CH3F/c21-13-8-7-11(16(24)19-13)20-17(25)10-4-3-5-12(15(10)18(20)26)27-9-2-1-6-14(22)23;21-9-2-1-3-10-26-13-6-4-5-11-15(13)18(25)20(17(11)24)12-7-8-14(22)19-16(12)23;1-2/h3-5,11H,1-2,6-9H2,(H,22,23)(H,19,21,24);4-6,9,12H,1-3,7-8,10H2,(H,19,22,23);1H3/i;;1D
InChIKeyPAKISXBBTWEDNS-PRQZKWGPSA-N
XLogP2.14
TPSA239.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.74
LogP ≤ 52.14
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;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 with MolForge

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Related Compounds

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
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid;methane
CID 159948017
3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid
CID 166007679
2-(2,6-dioxopiperidin-3-yl)-4-(11-oxododecoxy)isoindole-1,3-dione
CID 170374507
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
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
2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propanoic acid
CID 175284105
4-(8-aminooctoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 121448705
tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate
CID 166007652
tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate
CID 166007620

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=CCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.[2H]CF.
What is the InChIKey of 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?
The InChIKey is PAKISXBBTWEDNS-PRQZKWGPSA-N. The full InChI is InChI=1S/C18H18N2O7.C18H18N2O6.CH3F/c21-13-8-7-11(16(24)19-13)20-17(25)10-4-3-5-12(15(10)18(20)26)27-9-2-1-6-14(22)23;21-9-2-1-3-10-26-13-6-4-5-11-15(13)18(25)20(17(11)24)12-7-8-14(22)19-16(12)23;1-2/h3-5,11H,1-2,6-9H2,(H,22,23)(H,19,21,24);4-6,9,12H,1-3,7-8,10H2,(H,19,22,23);1H3/i;;1D.
What are the key properties of 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?
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 has a molecular weight of 767.74 g/mol, XLogP of 2.14, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167639947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).