dichloromethane;methane;(2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-ol;[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] (2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate

C40H28Cl2F30N2O11 — CID 165072313

IUPACdichloromethane;methane;(2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-ol;[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] (2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate
SMILESC.CC(C)[C@@H](C(=O)O)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O.CC(C)[C@@H](C(=O)OCC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O.ClCCl.OCC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H10F15NO5.C13H9F4NO4.C6H3F11O2.CH2Cl2.CH4/c1-4(2)11(35-12(36)5-6(13(35)37)8(21)10(23)9(22)7(5)20)14(38)39-3-15(24,17(27,28)29)40-19(33,34)16(25,26)18(30,31)32;1-3(2)10(13(21)22)18-11(19)4-5(12(18)20)7(15)9(17)8(16)6(4)14;7-2(1-18,4(10,11)12)19-6(16,17)3(8,9)5(13,14)15;2-1-3;/h4,11H,3H2,1-2H3;3,10H,1-2H3,(H,21,22);18H,1H2;1H2;1H4/t11-,15?;10-;;;/m00.../s1
InChIKeySYYQUBMQUMKFMN-ABVDWKHKSA-N
MW1353.51 g/mol
LogP12.46
Rot. Bonds15

About dichloromethane;methane;(2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-ol;[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] (2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate

dichloromethane;methane;(2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-ol;[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] (2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 165072313) has the molecular formula C40H28Cl2F30N2O11 and a molecular weight of 1353.51 g/mol. Its IUPAC name is dichloromethane;methane;(2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-ol;[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] (2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Namedichloromethane;methane;(2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-ol;[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] (2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID165072313
Molecular FormulaC40H28Cl2F30N2O11
Molecular Weight1353.51 g/mol
Exact Mass1352.06
IUPAC Namedichloromethane;methane;(2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-ol;[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] (2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate
SMILESC.CC(C)[C@@H](C(=O)O)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O.CC(C)[C@@H](C(=O)OCC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O.ClCCl.OCC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H10F15NO5.C13H9F4NO4.C6H3F11O2.CH2Cl2.CH4/c1-4(2)11(35-12(36)5-6(13(35)37)8(21)10(23)9(22)7(5)20)14(38)39-3-15(24,17(27,28)29)40-19(33,34)16(25,26)18(30,31)32;1-3(2)10(13(21)22)18-11(19)4-5(12(18)20)7(15)9(17)8(16)6(4)14;7-2(1-18,4(10,11)12)19-6(16,17)3(8,9)5(13,14)15;2-1-3;/h4,11H,3H2,1-2H3;3,10H,1-2H3,(H,21,22);18H,1H2;1H2;1H4/t11-,15?;10-;;;/m00.../s1
InChIKeySYYQUBMQUMKFMN-ABVDWKHKSA-N
XLogP12.46
TPSA177.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001353.51
LogP ≤ 512.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze dichloromethane;methane;(2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-ol;[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] (2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;methane;(2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-ol;[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] (2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of dichloromethane;methane;(2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-ol;[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] (2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate (CID 165072313) is dichloromethane;methane;(2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-ol;[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] (2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for dichloromethane;methane;(2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-ol;[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] (2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for dichloromethane;methane;(2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-ol;[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] (2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate is C.CC(C)[C@@H](C(=O)O)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O.CC(C)[C@@H](C(=O)OCC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O.ClCCl.OCC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of dichloromethane;methane;(2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-ol;[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] (2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is SYYQUBMQUMKFMN-ABVDWKHKSA-N. The full InChI is InChI=1S/C19H10F15NO5.C13H9F4NO4.C6H3F11O2.CH2Cl2.CH4/c1-4(2)11(35-12(36)5-6(13(35)37)8(21)10(23)9(22)7(5)20)14(38)39-3-15(24,17(27,28)29)40-19(33,34)16(25,26)18(30,31)32;1-3(2)10(13(21)22)18-11(19)4-5(12(18)20)7(15)9(17)8(16)6(4)14;7-2(1-18,4(10,11)12)19-6(16,17)3(8,9)5(13,14)15;2-1-3;/h4,11H,3H2,1-2H3;3,10H,1-2H3,(H,21,22);18H,1H2;1H2;1H4/t11-,15?;10-;;;/m00.../s1.
What are the key properties of dichloromethane;methane;(2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-ol;[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] (2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate?
dichloromethane;methane;(2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-ol;[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] (2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 1353.51 g/mol, XLogP of 12.46, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;methane;(2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid;2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propan-1-ol;[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] (2S)-3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 165072313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).