methyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate

C27H24F4O6 — CID 86593292

IUPACmethyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate
SMILESCOC(=O)c1ccc(C(O)C(Cc2cccc(OC(F)(F)C(F)F)c2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H24F4O6/c1-35-24(33)20-12-10-19(11-13-20)23(32)22(25(34)36-16-17-6-3-2-4-7-17)15-18-8-5-9-21(14-18)37-27(30,31)26(28)29/h2-14,22-23,26,32H,15-16H2,1H3
InChIKeyKXSJBRJJCGAFSP-UHFFFAOYSA-N
MW520.48 g/mol
LogP5.35
Rot. Bonds11

About methyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate

methyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate (PubChem CID 86593292) has the molecular formula C27H24F4O6 and a molecular weight of 520.48 g/mol. Its IUPAC name is methyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate
PubChem CID86593292
Molecular FormulaC27H24F4O6
Molecular Weight520.48 g/mol
Exact Mass520.15
IUPAC Namemethyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate
SMILESCOC(=O)c1ccc(C(O)C(Cc2cccc(OC(F)(F)C(F)F)c2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H24F4O6/c1-35-24(33)20-12-10-19(11-13-20)23(32)22(25(34)36-16-17-6-3-2-4-7-17)15-18-8-5-9-21(14-18)37-27(30,31)26(28)29/h2-14,22-23,26,32H,15-16H2,1H3
InChIKeyKXSJBRJJCGAFSP-UHFFFAOYSA-N
XLogP5.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate
CID 22261714
3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid
CID 22261415
3-[4-(4-chloro-3-ethylphenoxy)phenyl]-3-hydroxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate
CID 22261550
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl (2R)-2-hydroxy-3-(3-methoxyphenyl)propanoate
CID 54541379
[1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid
CID 22261831
benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate
CID 138500834
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
4-fluoro-N-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide
CID 57454670
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403
(2R)-1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol
CID 11955347
benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate
CID 101113286

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate?
The IUPAC name of methyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate (CID 86593292) is methyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate.
What is the SMILES notation for methyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate?
The canonical SMILES for methyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate is COC(=O)c1ccc(C(O)C(Cc2cccc(OC(F)(F)C(F)F)c2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate?
The InChIKey is KXSJBRJJCGAFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4O6/c1-35-24(33)20-12-10-19(11-13-20)23(32)22(25(34)36-16-17-6-3-2-4-7-17)15-18-8-5-9-21(14-18)37-27(30,31)26(28)29/h2-14,22-23,26,32H,15-16H2,1H3.
What are the key properties of methyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate?
methyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate has a molecular weight of 520.48 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate is sourced from PubChem (CID 86593292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).