ethyl (2S)-2-propoxy-2-(trifluoromethyl)chromene-3-carboxylate

C16H17F3O4 — CID 99992666

IUPACethyl (2S)-2-propoxy-2-(trifluoromethyl)chromene-3-carboxylate
SMILESCCCO[C@]1(C(F)(F)F)Oc2ccccc2C=C1C(=O)OCC
InChIInChI=1S/C16H17F3O4/c1-3-9-22-15(16(17,18)19)12(14(20)21-4-2)10-11-7-5-6-8-13(11)23-15/h5-8,10H,3-4,9H2,1-2H3/t15-/m0/s1
InChIKeyKGBBUMKGHMQKNO-HNNXBMFYSA-N
MW330.30 g/mol
LogP3.71
Rot. Bonds5

About ethyl (2S)-2-propoxy-2-(trifluoromethyl)chromene-3-carboxylate

ethyl (2S)-2-propoxy-2-(trifluoromethyl)chromene-3-carboxylate (PubChem CID 99992666) has the molecular formula C16H17F3O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is ethyl (2S)-2-propoxy-2-(trifluoromethyl)chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-propoxy-2-(trifluoromethyl)chromene-3-carboxylate
PubChem CID99992666
Molecular FormulaC16H17F3O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Nameethyl (2S)-2-propoxy-2-(trifluoromethyl)chromene-3-carboxylate
SMILESCCCO[C@]1(C(F)(F)F)Oc2ccccc2C=C1C(=O)OCC
InChIInChI=1S/C16H17F3O4/c1-3-9-22-15(16(17,18)19)12(14(20)21-4-2)10-11-7-5-6-8-13(11)23-15/h5-8,10H,3-4,9H2,1-2H3/t15-/m0/s1
InChIKeyKGBBUMKGHMQKNO-HNNXBMFYSA-N
XLogP3.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-ethyl-2-(trifluoromethyl)chromene-3-carboxylate
CID 151697551
ethyl 2-hydroxy-2-methylchromene-3-carboxylate
CID 102081434
(2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 99992703
ethyl 2-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromene-3-carboxylate
CID 90671519
2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098191
ethyl 3-hydroxy-2-methylchromene-2-carboxylate
CID 151498146
2-(2-methoxyphenoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774404
ethyl 2,2-difluoro-6-methoxychromene-3-carboxylate
CID 102225579
2-(3-chlorophenoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774384
ethyl 2-(dipropoxyamino)benzoate
CID 140996498
2-(methylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774364
3-[2-(2-carboxyethyl)-3-propoxychromen-2-yl]propanoic acid
CID 57073872

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-propoxy-2-(trifluoromethyl)chromene-3-carboxylate?
The IUPAC name of ethyl (2S)-2-propoxy-2-(trifluoromethyl)chromene-3-carboxylate (CID 99992666) is ethyl (2S)-2-propoxy-2-(trifluoromethyl)chromene-3-carboxylate.
What is the SMILES notation for ethyl (2S)-2-propoxy-2-(trifluoromethyl)chromene-3-carboxylate?
The canonical SMILES for ethyl (2S)-2-propoxy-2-(trifluoromethyl)chromene-3-carboxylate is CCCO[C@]1(C(F)(F)F)Oc2ccccc2C=C1C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-propoxy-2-(trifluoromethyl)chromene-3-carboxylate?
The InChIKey is KGBBUMKGHMQKNO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17F3O4/c1-3-9-22-15(16(17,18)19)12(14(20)21-4-2)10-11-7-5-6-8-13(11)23-15/h5-8,10H,3-4,9H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-propoxy-2-(trifluoromethyl)chromene-3-carboxylate?
ethyl (2S)-2-propoxy-2-(trifluoromethyl)chromene-3-carboxylate has a molecular weight of 330.30 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-propoxy-2-(trifluoromethyl)chromene-3-carboxylate is sourced from PubChem (CID 99992666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).