[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate

C21H19F3O7 — CID 142696040

IUPAC[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
SMILESCCC(O)(O)C(=O)/C=C/c1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C21H19F3O7/c1-3-20(27,28)18(25)11-5-13-4-10-16(17(12-13)29-2)30-19(26)14-6-8-15(9-7-14)31-21(22,23)24/h4-12,27-28H,3H2,1-2H3/b11-5+
InChIKeyRIOBDCUNGSAHTM-VZUCSPMQSA-N
MW440.37 g/mol
LogP3.49
Rot. Bonds8

About [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate

[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate (PubChem CID 142696040) has the molecular formula C21H19F3O7 and a molecular weight of 440.37 g/mol. Its IUPAC name is [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
PubChem CID142696040
Molecular FormulaC21H19F3O7
Molecular Weight440.37 g/mol
Exact Mass440.11
IUPAC Name[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
SMILESCCC(O)(O)C(=O)/C=C/c1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C21H19F3O7/c1-3-20(27,28)18(25)11-5-13-4-10-16(17(12-13)29-2)30-19(26)14-6-8-15(9-7-14)31-21(22,23)24/h4-12,27-28H,3H2,1-2H3/b11-5+
InChIKeyRIOBDCUNGSAHTM-VZUCSPMQSA-N
XLogP3.49
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate
CID 142696066
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339
(E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87420797
3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 150325505
[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 87168828
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 77222227
[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 142696072
[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 87260394
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
[2-methoxy-4-[5-[3-methoxy-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 154387722
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 36835053

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate (CID 142696040) is [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate is CCC(O)(O)C(=O)/C=C/c1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c(OC)c1.
What is the InChIKey of [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is RIOBDCUNGSAHTM-VZUCSPMQSA-N. The full InChI is InChI=1S/C21H19F3O7/c1-3-20(27,28)18(25)11-5-13-4-10-16(17(12-13)29-2)30-19(26)14-6-8-15(9-7-14)31-21(22,23)24/h4-12,27-28H,3H2,1-2H3/b11-5+.
What are the key properties of [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate?
[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 440.37 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 142696040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).