methyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate

C25H19F10NO7 — CID 170371359

IUPACmethyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)CC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H19F10NO7/c1-41-11(38)7-5-3-2-4-6-10(37)36(8-12(39)42-24-20(32)16(28)14(26)17(29)21(24)33)9-13(40)43-25-22(34)18(30)15(27)19(31)23(25)35/h2-9H2,1H3
InChIKeyCKBBRLQLAYNZGE-UHFFFAOYSA-N
MW635.41 g/mol
LogP4.93
Rot. Bonds13

About methyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate

methyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate (PubChem CID 170371359) has the molecular formula C25H19F10NO7 and a molecular weight of 635.41 g/mol. Its IUPAC name is methyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate
PubChem CID170371359
Molecular FormulaC25H19F10NO7
Molecular Weight635.41 g/mol
Exact Mass635.10
IUPAC Namemethyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)CC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H19F10NO7/c1-41-11(38)7-5-3-2-4-6-10(37)36(8-12(39)42-24-20(32)16(28)14(26)17(29)21(24)33)9-13(40)43-25-22(34)18(30)15(27)19(31)23(25)35/h2-9H2,1H3
InChIKeyCKBBRLQLAYNZGE-UHFFFAOYSA-N
XLogP4.93
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.41
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate with MolForge

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Related Compounds

bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate
CID 157482540
(2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate
CID 147633701
methyl 5-(diethylamino)-5-oxopentanoate
CID 12618393
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729627
bis(methyl 2-[(2-methoxy-2-oxoethyl)-(11-methoxysilylundecanoyl)amino]acetate);silane
CID 158393557
(2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate
CID 163715517
(2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate
CID 90041039
methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylsulfonylpropanoyl)amino]acetate
CID 62954646

Frequently Asked Questions

What is the IUPAC name of methyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate?
The IUPAC name of methyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate (CID 170371359) is methyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate?
The canonical SMILES for methyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)N(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)CC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of methyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate?
The InChIKey is CKBBRLQLAYNZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F10NO7/c1-41-11(38)7-5-3-2-4-6-10(37)36(8-12(39)42-24-20(32)16(28)14(26)17(29)21(24)33)9-13(40)43-25-22(34)18(30)15(27)19(31)23(25)35/h2-9H2,1H3.
What are the key properties of methyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate?
methyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate has a molecular weight of 635.41 g/mol, XLogP of 4.93, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate is sourced from PubChem (CID 170371359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).