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

C20H17F3O6 — CID 142696066

IUPAC[4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate
SMILESCCC(O)(O)C(=O)/C=C/c1ccc(C(=O)Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H17F3O6/c1-2-19(26,27)17(24)12-5-13-3-6-14(7-4-13)18(25)28-15-8-10-16(11-9-15)29-20(21,22)23/h3-12,26-27H,2H2,1H3/b12-5+
InChIKeyOXFGVUPGGULZLG-LFYBBSHMSA-N
MW410.34 g/mol
LogP3.48
Rot. Bonds7

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

[4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate (PubChem CID 142696066) has the molecular formula C20H17F3O6 and a molecular weight of 410.34 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate
PubChem CID142696066
Molecular FormulaC20H17F3O6
Molecular Weight410.34 g/mol
Exact Mass410.10
IUPAC Name[4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate
SMILESCCC(O)(O)C(=O)/C=C/c1ccc(C(=O)Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H17F3O6/c1-2-19(26,27)17(24)12-5-13-3-6-14(7-4-13)18(25)28-15-8-10-16(11-9-15)29-20(21,22)23/h3-12,26-27H,2H2,1H3/b12-5+
InChIKeyOXFGVUPGGULZLG-LFYBBSHMSA-N
XLogP3.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 142696040
[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 142696072
3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 91006163
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate
CID 154967135
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
[4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate
CID 175176633
(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66822705
[4-(trifluoromethoxy)phenyl] 4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
CID 87168585
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate (CID 142696066) is [4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate is CCC(O)(O)C(=O)/C=C/c1ccc(C(=O)Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate?
The InChIKey is OXFGVUPGGULZLG-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H17F3O6/c1-2-19(26,27)17(24)12-5-13-3-6-14(7-4-13)18(25)28-15-8-10-16(11-9-15)29-20(21,22)23/h3-12,26-27H,2H2,1H3/b12-5+.
What are the key properties of [4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate?
[4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate has a molecular weight of 410.34 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate is sourced from PubChem (CID 142696066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).