bis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate

C21H14F10O4 — CID 91727560

IUPACbis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate
SMILESO=C(CCCCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H14F10O4/c22-12-8(13(23)17(27)20(30)16(12)26)6-34-10(32)4-2-1-3-5-11(33)35-7-9-14(24)18(28)21(31)19(29)15(9)25/h1-7H2
InChIKeyXRKNQGOJSWTELL-UHFFFAOYSA-N
MW520.32 g/mol
LogP5.81
Rot. Bonds10

About bis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate

bis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate (PubChem CID 91727560) has the molecular formula C21H14F10O4 and a molecular weight of 520.32 g/mol. Its IUPAC name is bis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate.

Molecular Properties

Compound Namebis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate
PubChem CID91727560
Molecular FormulaC21H14F10O4
Molecular Weight520.32 g/mol
Exact Mass520.07
IUPAC Namebis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate
SMILESO=C(CCCCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H14F10O4/c22-12-8(13(23)17(27)20(30)16(12)26)6-34-10(32)4-2-1-3-5-11(33)35-7-9-14(24)18(28)21(31)19(29)15(9)25/h1-7H2
InChIKeyXRKNQGOJSWTELL-UHFFFAOYSA-N
XLogP5.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.32
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
CID 13186666
10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate
CID 91743947
1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate
CID 91727752
1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate
CID 91727539
(2,3,4,5,6-pentafluorophenyl)methyl butanoate
CID 14205588
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate
CID 174257779
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate
CID 141162095
(2,3,4,5,6-pentafluorophenyl)methyl 4-(5-methyl-1,2-oxazol-3-yl)butanoate
CID 602291
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate
CID 91719171
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
CID 91727709
(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate
CID 157482540

Frequently Asked Questions

What is the IUPAC name of bis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate?
The IUPAC name of bis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate (CID 91727560) is bis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate.
What is the SMILES notation for bis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate?
The canonical SMILES for bis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate is O=C(CCCCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate?
The InChIKey is XRKNQGOJSWTELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F10O4/c22-12-8(13(23)17(27)20(30)16(12)26)6-34-10(32)4-2-1-3-5-11(33)35-7-9-14(24)18(28)21(31)19(29)15(9)25/h1-7H2.
What are the key properties of bis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate?
bis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate has a molecular weight of 520.32 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate is sourced from PubChem (CID 91727560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).