dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)-5-(trifluoromethyl)-1H-indene-2,2-dicarboxylate

C17H15F3O6 — CID 134967179

IUPACdimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)-5-(trifluoromethyl)-1H-indene-2,2-dicarboxylate
SMILESCOC(=O)/C=C1/c2cc(C(F)(F)F)ccc2CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H15F3O6/c1-24-13(21)7-12-11-6-10(17(18,19)20)5-4-9(11)8-16(12,14(22)25-2)15(23)26-3/h4-7H,8H2,1-3H3/b12-7-
InChIKeyKVNQKXBFKAUKEY-GHXNOFRVSA-N
MW372.30 g/mol
LogP2.15
Rot. Bonds3

About dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)-5-(trifluoromethyl)-1H-indene-2,2-dicarboxylate

dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)-5-(trifluoromethyl)-1H-indene-2,2-dicarboxylate (PubChem CID 134967179) has the molecular formula C17H15F3O6 and a molecular weight of 372.30 g/mol. Its IUPAC name is dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)-5-(trifluoromethyl)-1H-indene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)-5-(trifluoromethyl)-1H-indene-2,2-dicarboxylate
PubChem CID134967179
Molecular FormulaC17H15F3O6
Molecular Weight372.30 g/mol
Exact Mass372.08
IUPAC Namedimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)-5-(trifluoromethyl)-1H-indene-2,2-dicarboxylate
SMILESCOC(=O)/C=C1/c2cc(C(F)(F)F)ccc2CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H15F3O6/c1-24-13(21)7-12-11-6-10(17(18,19)20)5-4-9(11)8-16(12,14(22)25-2)15(23)26-3/h4-7H,8H2,1-3H3/b12-7-
InChIKeyKVNQKXBFKAUKEY-GHXNOFRVSA-N
XLogP2.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)-5-(trifluoromethyl)-1H-indene-2,2-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)-5-(trifluoromethyl)-1H-indene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)-5-(trifluoromethyl)-1H-indene-2,2-dicarboxylate (CID 134967179) is dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)-5-(trifluoromethyl)-1H-indene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)-5-(trifluoromethyl)-1H-indene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)-5-(trifluoromethyl)-1H-indene-2,2-dicarboxylate is COC(=O)/C=C1/c2cc(C(F)(F)F)ccc2CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)-5-(trifluoromethyl)-1H-indene-2,2-dicarboxylate?
The InChIKey is KVNQKXBFKAUKEY-GHXNOFRVSA-N. The full InChI is InChI=1S/C17H15F3O6/c1-24-13(21)7-12-11-6-10(17(18,19)20)5-4-9(11)8-16(12,14(22)25-2)15(23)26-3/h4-7H,8H2,1-3H3/b12-7-.
What are the key properties of dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)-5-(trifluoromethyl)-1H-indene-2,2-dicarboxylate?
dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)-5-(trifluoromethyl)-1H-indene-2,2-dicarboxylate has a molecular weight of 372.30 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)-5-(trifluoromethyl)-1H-indene-2,2-dicarboxylate is sourced from PubChem (CID 134967179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).