ethyl 2H-chromene-3-carboxylate;8-formyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C25H21F3O7 — CID 159555046

IUPACethyl 2H-chromene-3-carboxylate;8-formyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCOC(=O)C1=Cc2ccccc2OC1.Cc1cc(C=O)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C13H9F3O4.C12H12O3/c1-6-2-7-4-9(12(18)19)11(13(14,15)16)20-10(7)8(3-6)5-17;1-2-14-12(13)10-7-9-5-3-4-6-11(9)15-8-10/h2-5,11H,1H3,(H,18,19);3-7H,2,8H2,1H3
InChIKeyMFWMYJPYWNMYPO-UHFFFAOYSA-N
MW490.43 g/mol
LogP4.62
Rot. Bonds4

About ethyl 2H-chromene-3-carboxylate;8-formyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

ethyl 2H-chromene-3-carboxylate;8-formyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 159555046) has the molecular formula C25H21F3O7 and a molecular weight of 490.43 g/mol. Its IUPAC name is ethyl 2H-chromene-3-carboxylate;8-formyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 2H-chromene-3-carboxylate;8-formyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID159555046
Molecular FormulaC25H21F3O7
Molecular Weight490.43 g/mol
Exact Mass490.12
IUPAC Nameethyl 2H-chromene-3-carboxylate;8-formyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCOC(=O)C1=Cc2ccccc2OC1.Cc1cc(C=O)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C13H9F3O4.C12H12O3/c1-6-2-7-4-9(12(18)19)11(13(14,15)16)20-10(7)8(3-6)5-17;1-2-14-12(13)10-7-9-5-3-4-6-11(9)15-8-10/h2-5,11H,1H3,(H,18,19);3-7H,2,8H2,1H3
InChIKeyMFWMYJPYWNMYPO-UHFFFAOYSA-N
XLogP4.62
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 157397236
8-chloro-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid;2H-chromene-3-carboxylic acid
CID 162035157
(2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine
CID 86599469
ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 86599573
[2-(3-fluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8825747
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
ethyl 8-fluoro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylate
CID 141319909
ethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 138563884
ethyl 7-chloro-2H-chromene-3-carboxylate
CID 22934791
8-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid pentafluoride
CID 159983159
2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 159544481
ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934696

Frequently Asked Questions

What is the IUPAC name of ethyl 2H-chromene-3-carboxylate;8-formyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of ethyl 2H-chromene-3-carboxylate;8-formyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 159555046) is ethyl 2H-chromene-3-carboxylate;8-formyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for ethyl 2H-chromene-3-carboxylate;8-formyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for ethyl 2H-chromene-3-carboxylate;8-formyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCOC(=O)C1=Cc2ccccc2OC1.Cc1cc(C=O)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of ethyl 2H-chromene-3-carboxylate;8-formyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is MFWMYJPYWNMYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O4.C12H12O3/c1-6-2-7-4-9(12(18)19)11(13(14,15)16)20-10(7)8(3-6)5-17;1-2-14-12(13)10-7-9-5-3-4-6-11(9)15-8-10/h2-5,11H,1H3,(H,18,19);3-7H,2,8H2,1H3.
What are the key properties of ethyl 2H-chromene-3-carboxylate;8-formyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
ethyl 2H-chromene-3-carboxylate;8-formyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 490.43 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2H-chromene-3-carboxylate;8-formyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 159555046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).