ethyl (2R)-3-butyl-4-(4-methoxyphenyl)-2-(trifluoromethyl)oxete-2-carboxylate

C18H21F3O4 — CID 57344044

IUPACethyl (2R)-3-butyl-4-(4-methoxyphenyl)-2-(trifluoromethyl)oxete-2-carboxylate
SMILESCCCCC1=C(c2ccc(OC)cc2)O[C@]1(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C18H21F3O4/c1-4-6-7-14-15(12-8-10-13(23-3)11-9-12)25-17(14,18(19,20)21)16(22)24-5-2/h8-11H,4-7H2,1-3H3/t17-/m1/s1
InChIKeyQXBRTVZEEOXCIS-QGZVFWFLSA-N
MW358.36 g/mol
LogP4.49
Rot. Bonds7

About ethyl (2R)-3-butyl-4-(4-methoxyphenyl)-2-(trifluoromethyl)oxete-2-carboxylate

ethyl (2R)-3-butyl-4-(4-methoxyphenyl)-2-(trifluoromethyl)oxete-2-carboxylate (PubChem CID 57344044) has the molecular formula C18H21F3O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is ethyl (2R)-3-butyl-4-(4-methoxyphenyl)-2-(trifluoromethyl)oxete-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-3-butyl-4-(4-methoxyphenyl)-2-(trifluoromethyl)oxete-2-carboxylate
PubChem CID57344044
Molecular FormulaC18H21F3O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Nameethyl (2R)-3-butyl-4-(4-methoxyphenyl)-2-(trifluoromethyl)oxete-2-carboxylate
SMILESCCCCC1=C(c2ccc(OC)cc2)O[C@]1(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C18H21F3O4/c1-4-6-7-14-15(12-8-10-13(23-3)11-9-12)25-17(14,18(19,20)21)16(22)24-5-2/h8-11H,4-7H2,1-3H3/t17-/m1/s1
InChIKeyQXBRTVZEEOXCIS-QGZVFWFLSA-N
XLogP4.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-butyl-4-(4-methoxyphenyl)-2-(trifluoromethyl)oxete-2-carboxylate?
The IUPAC name of ethyl (2R)-3-butyl-4-(4-methoxyphenyl)-2-(trifluoromethyl)oxete-2-carboxylate (CID 57344044) is ethyl (2R)-3-butyl-4-(4-methoxyphenyl)-2-(trifluoromethyl)oxete-2-carboxylate.
What is the SMILES notation for ethyl (2R)-3-butyl-4-(4-methoxyphenyl)-2-(trifluoromethyl)oxete-2-carboxylate?
The canonical SMILES for ethyl (2R)-3-butyl-4-(4-methoxyphenyl)-2-(trifluoromethyl)oxete-2-carboxylate is CCCCC1=C(c2ccc(OC)cc2)O[C@]1(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2R)-3-butyl-4-(4-methoxyphenyl)-2-(trifluoromethyl)oxete-2-carboxylate?
The InChIKey is QXBRTVZEEOXCIS-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21F3O4/c1-4-6-7-14-15(12-8-10-13(23-3)11-9-12)25-17(14,18(19,20)21)16(22)24-5-2/h8-11H,4-7H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl (2R)-3-butyl-4-(4-methoxyphenyl)-2-(trifluoromethyl)oxete-2-carboxylate?
ethyl (2R)-3-butyl-4-(4-methoxyphenyl)-2-(trifluoromethyl)oxete-2-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-butyl-4-(4-methoxyphenyl)-2-(trifluoromethyl)oxete-2-carboxylate is sourced from PubChem (CID 57344044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).