[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate

C22H14F8O4 — CID 101178832

IUPAC[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate
SMILESC=CCCC(=O)Oc1c(F)c(F)c(-c2c(F)c(F)c(OC(=O)CCC=C)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H14F8O4/c1-3-5-7-9(31)33-21-17(27)13(23)11(14(24)18(21)28)12-15(25)19(29)22(20(30)16(12)26)34-10(32)8-6-4-2/h3-4H,1-2,5-8H2
InChIKeyYMQRFVILODFCLI-UHFFFAOYSA-N
MW494.33 g/mol
LogP6.21
Rot. Bonds9

About [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate

[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate (PubChem CID 101178832) has the molecular formula C22H14F8O4 and a molecular weight of 494.33 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate
PubChem CID101178832
Molecular FormulaC22H14F8O4
Molecular Weight494.33 g/mol
Exact Mass494.08
IUPAC Name[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate
SMILESC=CCCC(=O)Oc1c(F)c(F)c(-c2c(F)c(F)c(OC(=O)CCC=C)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H14F8O4/c1-3-5-7-9(31)33-21-17(27)13(23)11(14(24)18(21)28)12-15(25)19(29)22(20(30)16(12)26)34-10(32)8-6-4-2/h3-4H,1-2,5-8H2
InChIKeyYMQRFVILODFCLI-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.33
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,6-tetrafluoro-4-pent-4-enoyloxybenzenesulfonate
CID 157358210
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-[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
[2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate
CID 132538961
ethyl pent-4-enoate;dihydrochloride
CID 175912482
thiophen-2-yl pent-4-enoate
CID 174368768
hydroxymethyl pent-4-enoate
CID 175918381
aminomethyl pent-4-enoate
CID 123806014
methyl (4Z,8E)-trideca-4,8,12-trienoate
CID 5322113
(2-chlorophenyl) pent-4-enoate
CID 66826844
3-oxohept-6-eneperoxoic acid
CID 22070798

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate (CID 101178832) is [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate is C=CCCC(=O)Oc1c(F)c(F)c(-c2c(F)c(F)c(OC(=O)CCC=C)c(F)c2F)c(F)c1F.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate?
The InChIKey is YMQRFVILODFCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F8O4/c1-3-5-7-9(31)33-21-17(27)13(23)11(14(24)18(21)28)12-15(25)19(29)22(20(30)16(12)26)34-10(32)8-6-4-2/h3-4H,1-2,5-8H2.
What are the key properties of [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate?
[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate has a molecular weight of 494.33 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate is sourced from PubChem (CID 101178832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).