methyl (2S,3Z)-3-(2-methoxy-2-oxoethylidene)-2-methyl-1-oxo-5-(trifluoromethyl)indene-2-carboxylate

C16H13F3O5 — CID 134967018

IUPACmethyl (2S,3Z)-3-(2-methoxy-2-oxoethylidene)-2-methyl-1-oxo-5-(trifluoromethyl)indene-2-carboxylate
SMILESCOC(=O)/C=C1/c2cc(C(F)(F)F)ccc2C(=O)[C@@]1(C)C(=O)OC
InChIInChI=1S/C16H13F3O5/c1-15(14(22)24-3)11(7-12(20)23-2)10-6-8(16(17,18)19)4-5-9(10)13(15)21/h4-7H,1-3H3/b11-7-/t15-/m0/s1
InChIKeyYYRUUSNLIZAJCM-QARUFBMTSA-N
MW342.27 g/mol
LogP2.64
Rot. Bonds2

About methyl (2S,3Z)-3-(2-methoxy-2-oxoethylidene)-2-methyl-1-oxo-5-(trifluoromethyl)indene-2-carboxylate

methyl (2S,3Z)-3-(2-methoxy-2-oxoethylidene)-2-methyl-1-oxo-5-(trifluoromethyl)indene-2-carboxylate (PubChem CID 134967018) has the molecular formula C16H13F3O5 and a molecular weight of 342.27 g/mol. Its IUPAC name is methyl (2S,3Z)-3-(2-methoxy-2-oxoethylidene)-2-methyl-1-oxo-5-(trifluoromethyl)indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3Z)-3-(2-methoxy-2-oxoethylidene)-2-methyl-1-oxo-5-(trifluoromethyl)indene-2-carboxylate
PubChem CID134967018
Molecular FormulaC16H13F3O5
Molecular Weight342.27 g/mol
Exact Mass342.07
IUPAC Namemethyl (2S,3Z)-3-(2-methoxy-2-oxoethylidene)-2-methyl-1-oxo-5-(trifluoromethyl)indene-2-carboxylate
SMILESCOC(=O)/C=C1/c2cc(C(F)(F)F)ccc2C(=O)[C@@]1(C)C(=O)OC
InChIInChI=1S/C16H13F3O5/c1-15(14(22)24-3)11(7-12(20)23-2)10-6-8(16(17,18)19)4-5-9(10)13(15)21/h4-7H,1-3H3/b11-7-/t15-/m0/s1
InChIKeyYYRUUSNLIZAJCM-QARUFBMTSA-N
XLogP2.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3Z)-3-(2-methoxy-2-oxoethylidene)-2-methyl-1-oxo-5-(trifluoromethyl)indene-2-carboxylate?
The IUPAC name of methyl (2S,3Z)-3-(2-methoxy-2-oxoethylidene)-2-methyl-1-oxo-5-(trifluoromethyl)indene-2-carboxylate (CID 134967018) is methyl (2S,3Z)-3-(2-methoxy-2-oxoethylidene)-2-methyl-1-oxo-5-(trifluoromethyl)indene-2-carboxylate.
What is the SMILES notation for methyl (2S,3Z)-3-(2-methoxy-2-oxoethylidene)-2-methyl-1-oxo-5-(trifluoromethyl)indene-2-carboxylate?
The canonical SMILES for methyl (2S,3Z)-3-(2-methoxy-2-oxoethylidene)-2-methyl-1-oxo-5-(trifluoromethyl)indene-2-carboxylate is COC(=O)/C=C1/c2cc(C(F)(F)F)ccc2C(=O)[C@@]1(C)C(=O)OC.
What is the InChIKey of methyl (2S,3Z)-3-(2-methoxy-2-oxoethylidene)-2-methyl-1-oxo-5-(trifluoromethyl)indene-2-carboxylate?
The InChIKey is YYRUUSNLIZAJCM-QARUFBMTSA-N. The full InChI is InChI=1S/C16H13F3O5/c1-15(14(22)24-3)11(7-12(20)23-2)10-6-8(16(17,18)19)4-5-9(10)13(15)21/h4-7H,1-3H3/b11-7-/t15-/m0/s1.
What are the key properties of methyl (2S,3Z)-3-(2-methoxy-2-oxoethylidene)-2-methyl-1-oxo-5-(trifluoromethyl)indene-2-carboxylate?
methyl (2S,3Z)-3-(2-methoxy-2-oxoethylidene)-2-methyl-1-oxo-5-(trifluoromethyl)indene-2-carboxylate has a molecular weight of 342.27 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3Z)-3-(2-methoxy-2-oxoethylidene)-2-methyl-1-oxo-5-(trifluoromethyl)indene-2-carboxylate is sourced from PubChem (CID 134967018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).