[(1S,2S,3S)-1-(furan-2-yl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] furan-2-carboxylate

C20H17F3O5 — CID 135067905

IUPAC[(1S,2S,3S)-1-(furan-2-yl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] furan-2-carboxylate
SMILESC[C@@H]([C@H](O)c1ccc(C(F)(F)F)cc1)[C@H](OC(=O)c1ccco1)c1ccco1
InChIInChI=1S/C20H17F3O5/c1-12(17(24)13-6-8-14(9-7-13)20(21,22)23)18(15-4-2-10-26-15)28-19(25)16-5-3-11-27-16/h2-12,17-18,24H,1H3/t12-,17-,18-/m0/s1
InChIKeyCFPKFSPBJQWARC-IGNZVWTISA-N
MW394.35 g/mol
LogP5.16
Rot. Bonds6

About [(1S,2S,3S)-1-(furan-2-yl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] furan-2-carboxylate

[(1S,2S,3S)-1-(furan-2-yl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] furan-2-carboxylate (PubChem CID 135067905) has the molecular formula C20H17F3O5 and a molecular weight of 394.35 g/mol. Its IUPAC name is [(1S,2S,3S)-1-(furan-2-yl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] furan-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S,3S)-1-(furan-2-yl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] furan-2-carboxylate
PubChem CID135067905
Molecular FormulaC20H17F3O5
Molecular Weight394.35 g/mol
Exact Mass394.10
IUPAC Name[(1S,2S,3S)-1-(furan-2-yl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] furan-2-carboxylate
SMILESC[C@@H]([C@H](O)c1ccc(C(F)(F)F)cc1)[C@H](OC(=O)c1ccco1)c1ccco1
InChIInChI=1S/C20H17F3O5/c1-12(17(24)13-6-8-14(9-7-13)20(21,22)23)18(15-4-2-10-26-15)28-19(25)16-5-3-11-27-16/h2-12,17-18,24H,1H3/t12-,17-,18-/m0/s1
InChIKeyCFPKFSPBJQWARC-IGNZVWTISA-N
XLogP5.16
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.35
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-1-(furan-2-yl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] furan-2-carboxylate?
The IUPAC name of [(1S,2S,3S)-1-(furan-2-yl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] furan-2-carboxylate (CID 135067905) is [(1S,2S,3S)-1-(furan-2-yl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] furan-2-carboxylate.
What is the SMILES notation for [(1S,2S,3S)-1-(furan-2-yl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] furan-2-carboxylate?
The canonical SMILES for [(1S,2S,3S)-1-(furan-2-yl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] furan-2-carboxylate is C[C@@H]([C@H](O)c1ccc(C(F)(F)F)cc1)[C@H](OC(=O)c1ccco1)c1ccco1.
What is the InChIKey of [(1S,2S,3S)-1-(furan-2-yl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] furan-2-carboxylate?
The InChIKey is CFPKFSPBJQWARC-IGNZVWTISA-N. The full InChI is InChI=1S/C20H17F3O5/c1-12(17(24)13-6-8-14(9-7-13)20(21,22)23)18(15-4-2-10-26-15)28-19(25)16-5-3-11-27-16/h2-12,17-18,24H,1H3/t12-,17-,18-/m0/s1.
What are the key properties of [(1S,2S,3S)-1-(furan-2-yl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] furan-2-carboxylate?
[(1S,2S,3S)-1-(furan-2-yl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] furan-2-carboxylate has a molecular weight of 394.35 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S)-1-(furan-2-yl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] furan-2-carboxylate is sourced from PubChem (CID 135067905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).