ethyl 2-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromene-3-carboxylate

C23H17F6N3O4 — CID 90671519

IUPACethyl 2-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2OC1(OCc1cn(-c2cccc(C(F)(F)F)c2)nn1)C(F)(F)F
InChIInChI=1S/C23H17F6N3O4/c1-2-34-20(33)18-10-14-6-3-4-9-19(14)36-21(18,23(27,28)29)35-13-16-12-32(31-30-16)17-8-5-7-15(11-17)22(24,25)26/h3-12H,2,13H2,1H3
InChIKeyNQEDLCXGFVDTDZ-UHFFFAOYSA-N
MW513.39 g/mol
LogP5.10
Rot. Bonds6

About ethyl 2-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromene-3-carboxylate

ethyl 2-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromene-3-carboxylate (PubChem CID 90671519) has the molecular formula C23H17F6N3O4 and a molecular weight of 513.39 g/mol. Its IUPAC name is ethyl 2-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromene-3-carboxylate
PubChem CID90671519
Molecular FormulaC23H17F6N3O4
Molecular Weight513.39 g/mol
Exact Mass513.11
IUPAC Nameethyl 2-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2OC1(OCc1cn(-c2cccc(C(F)(F)F)c2)nn1)C(F)(F)F
InChIInChI=1S/C23H17F6N3O4/c1-2-34-20(33)18-10-14-6-3-4-9-19(14)36-21(18,23(27,28)29)35-13-16-12-32(31-30-16)17-8-5-7-15(11-17)22(24,25)26/h3-12H,2,13H2,1H3
InChIKeyNQEDLCXGFVDTDZ-UHFFFAOYSA-N
XLogP5.10
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.39
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromene-3-carboxylate?
The IUPAC name of ethyl 2-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromene-3-carboxylate (CID 90671519) is ethyl 2-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromene-3-carboxylate?
The canonical SMILES for ethyl 2-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromene-3-carboxylate is CCOC(=O)C1=Cc2ccccc2OC1(OCc1cn(-c2cccc(C(F)(F)F)c2)nn1)C(F)(F)F.
What is the InChIKey of ethyl 2-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromene-3-carboxylate?
The InChIKey is NQEDLCXGFVDTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N3O4/c1-2-34-20(33)18-10-14-6-3-4-9-19(14)36-21(18,23(27,28)29)35-13-16-12-32(31-30-16)17-8-5-7-15(11-17)22(24,25)26/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 2-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromene-3-carboxylate?
ethyl 2-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromene-3-carboxylate has a molecular weight of 513.39 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromene-3-carboxylate is sourced from PubChem (CID 90671519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).