[(1R,2R)-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate

C29H19F5O4 — CID 12060220

IUPAC[(1R,2R)-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate
SMILESO=C(O[C@H](c1ccccc1)[C@H](OCc1c(F)c(F)c(F)c(F)c1F)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C29H19F5O4/c30-21-20(22(31)24(33)25(34)23(21)32)16-37-27(18-12-6-2-7-13-18)28(19-14-8-3-9-15-19)38-29(36)26(35)17-10-4-1-5-11-17/h1-15,27-28H,16H2/t27-,28-/m1/s1
InChIKeyISELGGYRDOGNRZ-VSGBNLITSA-N
MW526.46 g/mol
LogP6.81
Rot. Bonds9

About [(1R,2R)-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate

[(1R,2R)-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate (PubChem CID 12060220) has the molecular formula C29H19F5O4 and a molecular weight of 526.46 g/mol. Its IUPAC name is [(1R,2R)-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name[(1R,2R)-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate
PubChem CID12060220
Molecular FormulaC29H19F5O4
Molecular Weight526.46 g/mol
Exact Mass526.12
IUPAC Name[(1R,2R)-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate
SMILESO=C(O[C@H](c1ccccc1)[C@H](OCc1c(F)c(F)c(F)c(F)c1F)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C29H19F5O4/c30-21-20(22(31)24(33)25(34)23(21)32)16-37-27(18-12-6-2-7-13-18)28(19-14-8-3-9-15-19)38-29(36)26(35)17-10-4-1-5-11-17/h1-15,27-28H,16H2/t27-,28-/m1/s1
InChIKeyISELGGYRDOGNRZ-VSGBNLITSA-N
XLogP6.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R)-2-[(4-methoxyphenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate
CID 12060217
1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate
CID 122376657
4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate
CID 90416875
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-oxo-2-phenylacetate
CID 139185945
(4-fluorophenyl)methyl 2-oxo-2-phenylacetate
CID 122376654
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
[(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate
CID 92836325
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
CID 59487978
CID 59487978
5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate
CID 141424812
1,2-diphenylethane-1,2-dione bromide
CID 86754555
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate?
The IUPAC name of [(1R,2R)-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate (CID 12060220) is [(1R,2R)-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate.
What is the SMILES notation for [(1R,2R)-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate?
The canonical SMILES for [(1R,2R)-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate is O=C(O[C@H](c1ccccc1)[C@H](OCc1c(F)c(F)c(F)c(F)c1F)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of [(1R,2R)-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate?
The InChIKey is ISELGGYRDOGNRZ-VSGBNLITSA-N. The full InChI is InChI=1S/C29H19F5O4/c30-21-20(22(31)24(33)25(34)23(21)32)16-37-27(18-12-6-2-7-13-18)28(19-14-8-3-9-15-19)38-29(36)26(35)17-10-4-1-5-11-17/h1-15,27-28H,16H2/t27-,28-/m1/s1.
What are the key properties of [(1R,2R)-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate?
[(1R,2R)-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate has a molecular weight of 526.46 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,2-diphenylethyl] 2-oxo-2-phenylacetate is sourced from PubChem (CID 12060220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).