ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C25H22F4O6 — CID 157397236

IUPACethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2ccc(F)cc2OC1C(F)(F)F.CCOC(=O)C1=Cc2ccccc2OC1
InChIInChI=1S/C13H10F4O3.C12H12O3/c1-2-19-12(18)9-5-7-3-4-8(14)6-10(7)20-11(9)13(15,16)17;1-2-14-12(13)10-7-9-5-3-4-6-11(9)15-8-10/h3-6,11H,2H2,1H3;3-7H,2,8H2,1H3
InChIKeyBMSDMLZAFZEEJV-UHFFFAOYSA-N
MW494.44 g/mol
LogP5.12
Rot. Bonds4

About ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 157397236) has the molecular formula C25H22F4O6 and a molecular weight of 494.44 g/mol. Its IUPAC name is ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID157397236
Molecular FormulaC25H22F4O6
Molecular Weight494.44 g/mol
Exact Mass494.14
IUPAC Nameethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2ccc(F)cc2OC1C(F)(F)F.CCOC(=O)C1=Cc2ccccc2OC1
InChIInChI=1S/C13H10F4O3.C12H12O3/c1-2-19-12(18)9-5-7-3-4-8(14)6-10(7)20-11(9)13(15,16)17;1-2-14-12(13)10-7-9-5-3-4-6-11(9)15-8-10/h3-6,11H,2H2,1H3;3-7H,2,8H2,1H3
InChIKeyBMSDMLZAFZEEJV-UHFFFAOYSA-N
XLogP5.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.44
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2H-chromene-3-carboxylate;8-formyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 159555046
ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 137412830
ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 15458898
[2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8743568
ethyl 7-chloro-2H-chromene-3-carboxylate
CID 22934791
[2-(3-fluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8825747
ethyl 8-fluoro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylate
CID 141319909
ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934464
[2-(4-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741779
[2-(methylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742887
[2-(2-fluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742118
[2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741788

Frequently Asked Questions

What is the IUPAC name of ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 157397236) is ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCOC(=O)C1=Cc2ccc(F)cc2OC1C(F)(F)F.CCOC(=O)C1=Cc2ccccc2OC1.
What is the InChIKey of ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is BMSDMLZAFZEEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4O3.C12H12O3/c1-2-19-12(18)9-5-7-3-4-8(14)6-10(7)20-11(9)13(15,16)17;1-2-14-12(13)10-7-9-5-3-4-6-11(9)15-8-10/h3-6,11H,2H2,1H3;3-7H,2,8H2,1H3.
What are the key properties of ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 494.44 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 157397236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).