[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

C24H23F5O6 — CID 142696072

IUPAC[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESCCC(O)(O)C(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H23F5O6/c1-2-22(32,33)20(30)13-6-16-4-9-19(10-5-16)35-21(31)17-7-11-18(12-8-17)34-15-3-14-23(25,26)24(27,28)29/h4-13,32-33H,2-3,14-15H2,1H3/b13-6+
InChIKeyFWJNNTKRBIZWRE-AWNIVKPZSA-N
MW502.43 g/mol
LogP4.94
Rot. Bonds11

About [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (PubChem CID 142696072) has the molecular formula C24H23F5O6 and a molecular weight of 502.43 g/mol. Its IUPAC name is [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
PubChem CID142696072
Molecular FormulaC24H23F5O6
Molecular Weight502.43 g/mol
Exact Mass502.14
IUPAC Name[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESCCC(O)(O)C(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H23F5O6/c1-2-22(32,33)20(30)13-6-16-4-9-19(10-5-16)35-21(31)17-7-11-18(12-8-17)34-15-3-14-23(25,26)24(27,28)29/h4-13,32-33H,2-3,14-15H2,1H3/b13-6+
InChIKeyFWJNNTKRBIZWRE-AWNIVKPZSA-N
XLogP4.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.43
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate
CID 142696066
[4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 154967249
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate
CID 130286891
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
[4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 91400287
[4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 87168900
[4-[5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 91442010
[4-[(E)-3-iodo-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 155479567
6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 76720961
[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 89404480
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958
[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 142696040

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The IUPAC name of [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (CID 142696072) is [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.
What is the SMILES notation for [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The canonical SMILES for [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is CCC(O)(O)C(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The InChIKey is FWJNNTKRBIZWRE-AWNIVKPZSA-N. The full InChI is InChI=1S/C24H23F5O6/c1-2-22(32,33)20(30)13-6-16-4-9-19(10-5-16)35-21(31)17-7-11-18(12-8-17)34-15-3-14-23(25,26)24(27,28)29/h4-13,32-33H,2-3,14-15H2,1H3/b13-6+.
What are the key properties of [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate has a molecular weight of 502.43 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is sourced from PubChem (CID 142696072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).