ethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C16H13F3O4 — CID 118067829

IUPACethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILES[2H]C#Cc1cc(OC)cc2c1OC(C(F)(F)F)C(C(=O)OCC)=C2
InChIInChI=1S/C16H13F3O4/c1-4-9-6-11(21-3)7-10-8-12(15(20)22-5-2)14(16(17,18)19)23-13(9)10/h1,6-8,14H,5H2,2-3H3/i1D
InChIKeyZHWHTMMEMXNYEX-MICDWDOJSA-N
MW327.28 g/mol
LogP2.95
Rot. Bonds3

About ethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate

ethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118067829) has the molecular formula C16H13F3O4 and a molecular weight of 327.28 g/mol. Its IUPAC name is ethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118067829
Molecular FormulaC16H13F3O4
Molecular Weight327.28 g/mol
Exact Mass327.08
IUPAC Nameethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILES[2H]C#Cc1cc(OC)cc2c1OC(C(F)(F)F)C(C(=O)OCC)=C2
InChIInChI=1S/C16H13F3O4/c1-4-9-6-11(21-3)7-10-8-12(15(20)22-5-2)14(16(17,18)19)23-13(9)10/h1,6-8,14H,5H2,2-3H3/i1D
InChIKeyZHWHTMMEMXNYEX-MICDWDOJSA-N
XLogP2.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 138563884
ethyl 8-fluoro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylate
CID 141319909
(2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158478916
ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934696
ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 86599573
ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 87870671
methyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154502126
6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 158056325
ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 15458898
ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 137412830
(2-nitrooxyacetyl)oxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699555
8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 52942642

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118067829) is ethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate is [2H]C#Cc1cc(OC)cc2c1OC(C(F)(F)F)C(C(=O)OCC)=C2.
What is the InChIKey of ethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is ZHWHTMMEMXNYEX-MICDWDOJSA-N. The full InChI is InChI=1S/C16H13F3O4/c1-4-9-6-11(21-3)7-10-8-12(15(20)22-5-2)14(16(17,18)19)23-13(9)10/h1,6-8,14H,5H2,2-3H3/i1D.
What are the key properties of ethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
ethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 327.28 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118067829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).