ethyl 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylate

C24H20F3NO5 — CID 90671531

IUPACethyl 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2OC1(OCc1cc(-c2ccc(C)cc2)no1)C(F)(F)F
InChIInChI=1S/C24H20F3NO5/c1-3-30-22(29)19-12-17-6-4-5-7-21(17)32-23(19,24(25,26)27)31-14-18-13-20(28-33-18)16-10-8-15(2)9-11-16/h4-13H,3,14H2,1-2H3
InChIKeyAMQIYWHGOAFBOQ-UHFFFAOYSA-N
MW459.42 g/mol
LogP5.46
Rot. Bonds6

About ethyl 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylate

ethyl 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylate (PubChem CID 90671531) has the molecular formula C24H20F3NO5 and a molecular weight of 459.42 g/mol. Its IUPAC name is ethyl 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylate
PubChem CID90671531
Molecular FormulaC24H20F3NO5
Molecular Weight459.42 g/mol
Exact Mass459.13
IUPAC Nameethyl 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2OC1(OCc1cc(-c2ccc(C)cc2)no1)C(F)(F)F
InChIInChI=1S/C24H20F3NO5/c1-3-30-22(29)19-12-17-6-4-5-7-21(17)32-23(19,24(25,26)27)31-14-18-13-20(28-33-18)16-10-8-15(2)9-11-16/h4-13H,3,14H2,1-2H3
InChIKeyAMQIYWHGOAFBOQ-UHFFFAOYSA-N
XLogP5.46
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylate (CID 90671531) is ethyl 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylate is CCOC(=O)C1=Cc2ccccc2OC1(OCc1cc(-c2ccc(C)cc2)no1)C(F)(F)F.
What is the InChIKey of ethyl 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylate?
The InChIKey is AMQIYWHGOAFBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO5/c1-3-30-22(29)19-12-17-6-4-5-7-21(17)32-23(19,24(25,26)27)31-14-18-13-20(28-33-18)16-10-8-15(2)9-11-16/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylate?
ethyl 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylate has a molecular weight of 459.42 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-2-(trifluoromethyl)chromene-3-carboxylate is sourced from PubChem (CID 90671531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).