tris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate

C105H96F12N3O19P — CID 87336705

IUPACtris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate
SMILESCC(C)(C)C(Oc1ccc(-c2coc3cc(OCc4coc(-c5cc(F)cc(C(F)(F)F)c5)n4)ccc3c2=O)cc1)(OP(=O)(OC(Oc1ccc(-c2coc3cc(OCc4coc(-c5cc(F)cc(C(F)(F)F)c5)n4)ccc3c2=O)cc1)(C(C)(C)C)C(C)(C)C)OC(Oc1ccc(-c2coc3cc(OCc4coc(-c5cc(F)cc(C(F)(F)F)c5)n4)ccc3c2=O)cc1)(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C105H96F12N3O19P/c1-94(2,3)103(95(4,5)6,134-73-25-19-58(20-26-73)82-55-128-85-46-76(31-34-79(85)88(82)121)125-49-70-52-131-91(118-70)61-37-64(100(109,110)111)43-67(106)40-61)137-140(124,138-104(96(7,8)9,97(10,11)12)135-74-27-21-59(22-28-74)83-56-129-86-47-77(32-35-80(86)89(83)122)126-50-71-53-132-92(119-71)62-38-65(101(112,113)114)44-68(107)41-62)139-105(98(13,14)15,99(16,17)18)136-75-29-23-60(24-30-75)84-57-130-87-48-78(33-36-81(87)90(84)123)127-51-72-54-133-93(120-72)63-39-66(102(115,116)117)45-69(108)42-63/h19-48,52-57H,49-51H2,1-18H3
InChIKeyNLXVZOCJQINKPO-UHFFFAOYSA-N
MW1962.87 g/mol
LogP29.24
Rot. Bonds27

About tris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate

tris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate (PubChem CID 87336705) has the molecular formula C105H96F12N3O19P and a molecular weight of 1962.87 g/mol. Its IUPAC name is tris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate.

Molecular Properties

Compound Nametris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate
PubChem CID87336705
Molecular FormulaC105H96F12N3O19P
Molecular Weight1962.87 g/mol
Exact Mass1961.62
IUPAC Nametris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate
SMILESCC(C)(C)C(Oc1ccc(-c2coc3cc(OCc4coc(-c5cc(F)cc(C(F)(F)F)c5)n4)ccc3c2=O)cc1)(OP(=O)(OC(Oc1ccc(-c2coc3cc(OCc4coc(-c5cc(F)cc(C(F)(F)F)c5)n4)ccc3c2=O)cc1)(C(C)(C)C)C(C)(C)C)OC(Oc1ccc(-c2coc3cc(OCc4coc(-c5cc(F)cc(C(F)(F)F)c5)n4)ccc3c2=O)cc1)(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C105H96F12N3O19P/c1-94(2,3)103(95(4,5)6,134-73-25-19-58(20-26-73)82-55-128-85-46-76(31-34-79(85)88(82)121)125-49-70-52-131-91(118-70)61-37-64(100(109,110)111)43-67(106)40-61)137-140(124,138-104(96(7,8)9,97(10,11)12)135-74-27-21-59(22-28-74)83-56-129-86-47-77(32-35-80(86)89(83)122)126-50-71-53-132-92(119-71)62-38-65(101(112,113)114)44-68(107)41-62)139-105(98(13,14)15,99(16,17)18)136-75-29-23-60(24-30-75)84-57-130-87-48-78(33-36-81(87)90(84)123)127-51-72-54-133-93(120-72)63-39-66(102(115,116)117)45-69(108)42-63/h19-48,52-57H,49-51H2,1-18H3
InChIKeyNLXVZOCJQINKPO-UHFFFAOYSA-N
XLogP29.24
TPSA268.86 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001962.87
LogP ≤ 529.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate with MolForge

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Related Compounds

3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one
CID 123296918
3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one
CID 67279013
2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile
CID 90983025
3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one
CID 42607186
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
7-[3-(dimethylamino)propoxy]-3-[4-[3-(dimethylamino)propoxy]phenyl]chromen-4-one
CID 71698611
7-hydroxy-3-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 25211267
3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one
CID 2013461
3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one
CID 86618198
3-(4-bromophenyl)-7-[(3,4-dichlorophenyl)methoxy]chromen-4-one
CID 4627849
3-(4-fluorophenyl)-7-iodophosphanyloxychromen-4-one
CID 143768290
7-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 167786969

Frequently Asked Questions

What is the IUPAC name of tris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate?
The IUPAC name of tris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate (CID 87336705) is tris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate.
What is the SMILES notation for tris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate?
The canonical SMILES for tris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate is CC(C)(C)C(Oc1ccc(-c2coc3cc(OCc4coc(-c5cc(F)cc(C(F)(F)F)c5)n4)ccc3c2=O)cc1)(OP(=O)(OC(Oc1ccc(-c2coc3cc(OCc4coc(-c5cc(F)cc(C(F)(F)F)c5)n4)ccc3c2=O)cc1)(C(C)(C)C)C(C)(C)C)OC(Oc1ccc(-c2coc3cc(OCc4coc(-c5cc(F)cc(C(F)(F)F)c5)n4)ccc3c2=O)cc1)(C(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of tris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate?
The InChIKey is NLXVZOCJQINKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H96F12N3O19P/c1-94(2,3)103(95(4,5)6,134-73-25-19-58(20-26-73)82-55-128-85-46-76(31-34-79(85)88(82)121)125-49-70-52-131-91(118-70)61-37-64(100(109,110)111)43-67(106)40-61)137-140(124,138-104(96(7,8)9,97(10,11)12)135-74-27-21-59(22-28-74)83-56-129-86-47-77(32-35-80(86)89(83)122)126-50-71-53-132-92(119-71)62-38-65(101(112,113)114)44-68(107)41-62)139-105(98(13,14)15,99(16,17)18)136-75-29-23-60(24-30-75)84-57-130-87-48-78(33-36-81(87)90(84)123)127-51-72-54-133-93(120-72)63-39-66(102(115,116)117)45-69(108)42-63/h19-48,52-57H,49-51H2,1-18H3.
What are the key properties of tris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate?
tris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate has a molecular weight of 1962.87 g/mol, XLogP of 29.24, 27 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate is sourced from PubChem (CID 87336705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).