methyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate

C27H25F3O9 — CID 164614778

IUPACmethyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCC(=O)OC)c(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C27H25F3O9/c1-35-24-13-18(7-11-23(24)39-16-26(34)37-3)5-9-20(32)14-19(31)8-4-17-6-10-22(38-15-25(33)36-2)21(12-17)27(28,29)30/h4-13H,14-16H2,1-3H3/b8-4+,9-5+
InChIKeyZLUJTEVTQVTZFW-KBXRYBNXSA-N
MW550.48 g/mol
LogP4.07
Rot. Bonds13

About methyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate

methyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate (PubChem CID 164614778) has the molecular formula C27H25F3O9 and a molecular weight of 550.48 g/mol. Its IUPAC name is methyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate
PubChem CID164614778
Molecular FormulaC27H25F3O9
Molecular Weight550.48 g/mol
Exact Mass550.15
IUPAC Namemethyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCC(=O)OC)c(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C27H25F3O9/c1-35-24-13-18(7-11-23(24)39-16-26(34)37-3)5-9-20(32)14-19(31)8-4-17-6-10-22(38-15-25(33)36-2)21(12-17)27(28,29)30/h4-13H,14-16H2,1-3H3/b8-4+,9-5+
InChIKeyZLUJTEVTQVTZFW-KBXRYBNXSA-N
XLogP4.07
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate (CID 164614778) is methyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate is COC(=O)COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCC(=O)OC)c(C(F)(F)F)c2)cc1OC.
What is the InChIKey of methyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate?
The InChIKey is ZLUJTEVTQVTZFW-KBXRYBNXSA-N. The full InChI is InChI=1S/C27H25F3O9/c1-35-24-13-18(7-11-23(24)39-16-26(34)37-3)5-9-20(32)14-19(31)8-4-17-6-10-22(38-15-25(33)36-2)21(12-17)27(28,29)30/h4-13H,14-16H2,1-3H3/b8-4+,9-5+.
What are the key properties of methyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate?
methyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate has a molecular weight of 550.48 g/mol, XLogP of 4.07, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 164614778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).