[(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride

C24H25ClFNO5 — CID 11134345

IUPAC[(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride
SMILESCOC(=O)[C@@H]([NH3+])[C@H](O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1F.[Cl-]
InChIInChI=1S/C24H24FNO5.ClH/c1-29-24(28)22(26)23(27)18-12-20(30-14-16-8-4-2-5-9-16)21(13-19(18)25)31-15-17-10-6-3-7-11-17;/h2-13,22-23,27H,14-15,26H2,1H3;1H/t22-,23+;/m0./s1
InChIKeyUIRTUXFEVWLHCE-PEADMDKFSA-N
MW461.92 g/mol
LogP-0.20
Rot. Bonds9

About [(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride

[(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride (PubChem CID 11134345) has the molecular formula C24H25ClFNO5 and a molecular weight of 461.92 g/mol. Its IUPAC name is [(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride
PubChem CID11134345
Molecular FormulaC24H25ClFNO5
Molecular Weight461.92 g/mol
Exact Mass461.14
IUPAC Name[(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride
SMILESCOC(=O)[C@@H]([NH3+])[C@H](O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1F.[Cl-]
InChIInChI=1S/C24H24FNO5.ClH/c1-29-24(28)22(26)23(27)18-12-20(30-14-16-8-4-2-5-9-16)21(13-19(18)25)31-15-17-10-6-3-7-11-17;/h2-13,22-23,27H,14-15,26H2,1H3;1H/t22-,23+;/m0./s1
InChIKeyUIRTUXFEVWLHCE-PEADMDKFSA-N
XLogP-0.20
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride with MolForge

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Related Compounds

2-amino-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]propan-1-ol
CID 541841
methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate
CID 11990868
methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865301
methyl 2-(2-phenylmethoxyphenyl)propanoate
CID 54327103
methyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate
CID 139364643
methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate
CID 11256154
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid
CID 138968259
(4,5-difluoro-2-phenylmethoxyphenyl)methanol
CID 130119023
4-methoxy-3-phenylmethoxybenzamide
CID 22467475

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride?
The IUPAC name of [(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride (CID 11134345) is [(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride.
What is the SMILES notation for [(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride?
The canonical SMILES for [(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride is COC(=O)[C@@H]([NH3+])[C@H](O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1F.[Cl-].
What is the InChIKey of [(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride?
The InChIKey is UIRTUXFEVWLHCE-PEADMDKFSA-N. The full InChI is InChI=1S/C24H24FNO5.ClH/c1-29-24(28)22(26)23(27)18-12-20(30-14-16-8-4-2-5-9-16)21(13-19(18)25)31-15-17-10-6-3-7-11-17;/h2-13,22-23,27H,14-15,26H2,1H3;1H/t22-,23+;/m0./s1.
What are the key properties of [(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride?
[(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride has a molecular weight of 461.92 g/mol, XLogP of -0.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-1-hydroxy-3-methoxy-3-oxopropan-2-yl]azanium chloride is sourced from PubChem (CID 11134345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).