methyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate

C21H17F7O5 — CID 12990864

IUPACmethyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate
SMILESCOC(=O)CO[C@H](O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17F7O5/c1-11(13-7-14(20(23,24)25)9-15(8-13)21(26,27)28)33-19(32-10-17(29)31-2)18(30)12-3-5-16(22)6-4-12/h3-9,11,19H,10H2,1-2H3/t11-,19-/m1/s1
InChIKeyDNJXZSLRFFDIHK-NSPYISDASA-N
MW482.35 g/mol
LogP5.34
Rot. Bonds8

About methyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate

methyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate (PubChem CID 12990864) has the molecular formula C21H17F7O5 and a molecular weight of 482.35 g/mol. Its IUPAC name is methyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate
PubChem CID12990864
Molecular FormulaC21H17F7O5
Molecular Weight482.35 g/mol
Exact Mass482.10
IUPAC Namemethyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate
SMILESCOC(=O)CO[C@H](O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17F7O5/c1-11(13-7-14(20(23,24)25)9-15(8-13)21(26,27)28)33-19(32-10-17(29)31-2)18(30)12-3-5-16(22)6-4-12/h3-9,11,19H,10H2,1-2H3/t11-,19-/m1/s1
InChIKeyDNJXZSLRFFDIHK-NSPYISDASA-N
XLogP5.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.35
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate?
The IUPAC name of methyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate (CID 12990864) is methyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate.
What is the SMILES notation for methyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate?
The canonical SMILES for methyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate is COC(=O)CO[C@H](O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate?
The InChIKey is DNJXZSLRFFDIHK-NSPYISDASA-N. The full InChI is InChI=1S/C21H17F7O5/c1-11(13-7-14(20(23,24)25)9-15(8-13)21(26,27)28)33-19(32-10-17(29)31-2)18(30)12-3-5-16(22)6-4-12/h3-9,11,19H,10H2,1-2H3/t11-,19-/m1/s1.
What are the key properties of methyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate?
methyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate has a molecular weight of 482.35 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate is sourced from PubChem (CID 12990864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).