1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate

C24H14F10O8 — CID 123677913

IUPAC1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate
SMILESO=C(CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC=CCOC(=O)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H14F10O8/c25-13-15(27)19(31)23(20(32)16(13)28)41-11(37)5-3-9(35)39-7-1-2-8-40-10(36)4-6-12(38)42-24-21(33)17(29)14(26)18(30)22(24)34/h1-2H,3-8H2
InChIKeyYKXLMNPAKUBOIA-UHFFFAOYSA-N
MW620.35 g/mol
LogP4.79
Rot. Bonds12

About 1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate

1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate (PubChem CID 123677913) has the molecular formula C24H14F10O8 and a molecular weight of 620.35 g/mol. Its IUPAC name is 1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate.

Molecular Properties

Compound Name1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate
PubChem CID123677913
Molecular FormulaC24H14F10O8
Molecular Weight620.35 g/mol
Exact Mass620.05
IUPAC Name1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate
SMILESO=C(CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC=CCOC(=O)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H14F10O8/c25-13-15(27)19(31)23(20(32)16(13)28)41-11(37)5-3-9(35)39-7-1-2-8-40-10(36)4-6-12(38)42-24-21(33)17(29)14(26)18(30)22(24)34/h1-2H,3-8H2
InChIKeyYKXLMNPAKUBOIA-UHFFFAOYSA-N
XLogP4.79
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.35
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate with MolForge

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Related Compounds

bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
(2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate
CID 90041039
1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91698255
(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate
CID 157482540
bis[(Z)-hex-2-enyl] butanedioate
CID 91701123
5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate
CID 91705769
1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729627
5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate
CID 91706459
bis(nona-2,6-dienyl) butanedioate
CID 172814579
1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729629
5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate
CID 91706713
[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate
CID 101178832

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate?
The IUPAC name of 1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate (CID 123677913) is 1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate.
What is the SMILES notation for 1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate?
The canonical SMILES for 1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate is O=C(CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC=CCOC(=O)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate?
The InChIKey is YKXLMNPAKUBOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F10O8/c25-13-15(27)19(31)23(20(32)16(13)28)41-11(37)5-3-9(35)39-7-1-2-8-40-10(36)4-6-12(38)42-24-21(33)17(29)14(26)18(30)22(24)34/h1-2H,3-8H2.
What are the key properties of 1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate?
1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate has a molecular weight of 620.35 g/mol, XLogP of 4.79, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate is sourced from PubChem (CID 123677913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).