[[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate

C25H21F3O6 — CID 135307443

IUPAC[[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate
SMILESO=C(OC(c1ccc(C(F)(F)F)cc1)[C@H]1OC(O)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H21F3O6/c26-25(27,28)18-12-10-16(11-13-18)21(22-19(29)20(30)24(32)34-22)33-23(31)17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-13,19-22,24,29-30,32H/t19-,20+,21?,22-,24?/m0/s1
InChIKeyPNHAWRFPPNFSJI-JUVJEOJQSA-N
MW474.43 g/mol
LogP3.71
Rot. Bonds5

About [[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate

[[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate (PubChem CID 135307443) has the molecular formula C25H21F3O6 and a molecular weight of 474.43 g/mol. Its IUPAC name is [[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate
PubChem CID135307443
Molecular FormulaC25H21F3O6
Molecular Weight474.43 g/mol
Exact Mass474.13
IUPAC Name[[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate
SMILESO=C(OC(c1ccc(C(F)(F)F)cc1)[C@H]1OC(O)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H21F3O6/c26-25(27,28)18-12-10-16(11-13-18)21(22-19(29)20(30)24(32)34-22)33-23(31)17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-13,19-22,24,29-30,32H/t19-,20+,21?,22-,24?/m0/s1
InChIKeyPNHAWRFPPNFSJI-JUVJEOJQSA-N
XLogP3.71
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate with MolForge

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Related Compounds

benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
[(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate
CID 12002871
[(R)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[3-methyl-4-(trifluoromethyl)phenyl]methyl] 4-phenylbenzoate
CID 135307569
[[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
CID 135307448
3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 87913293
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(trifluoromethyl)benzoate
CID 9415143
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7859860
bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868
methyl 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 69400035
2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 91671383
[(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 71622287
(2S)-3-[(4-phenylphenyl)methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717904

Frequently Asked Questions

What is the IUPAC name of [[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate?
The IUPAC name of [[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate (CID 135307443) is [[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate.
What is the SMILES notation for [[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate?
The canonical SMILES for [[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate is O=C(OC(c1ccc(C(F)(F)F)cc1)[C@H]1OC(O)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate?
The InChIKey is PNHAWRFPPNFSJI-JUVJEOJQSA-N. The full InChI is InChI=1S/C25H21F3O6/c26-25(27,28)18-12-10-16(11-13-18)21(22-19(29)20(30)24(32)34-22)33-23(31)17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-13,19-22,24,29-30,32H/t19-,20+,21?,22-,24?/m0/s1.
What are the key properties of [[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate?
[[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate has a molecular weight of 474.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(trifluoromethyl)phenyl]-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate is sourced from PubChem (CID 135307443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).