[3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]phenyl] 4-(diaminomethylideneamino)benzoate

C34H39F3N4O10 — CID 118292737

IUPAC[3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCC(C)(C)OC(=O)CC1(CC(=O)OC(C)(C)C)CC(c2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2CCC(=O)OC(=O)C(F)(F)F)=NO1
InChIInChI=1S/C34H39F3N4O10/c1-31(2,3)49-26(43)17-33(18-27(44)50-32(4,5)6)16-24(41-51-33)23-15-22(47-28(45)20-7-11-21(12-8-20)40-30(38)39)13-9-19(23)10-14-25(42)48-29(46)34(35,36)37/h7-9,11-13,15H,10,14,16-18H2,1-6H3,(H4,38,39,40)
InChIKeyWDXFOXXIWAACRK-UHFFFAOYSA-N
MW720.70 g/mol
LogP4.70
Rot. Bonds11

About [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]phenyl] 4-(diaminomethylideneamino)benzoate

[3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 118292737) has the molecular formula C34H39F3N4O10 and a molecular weight of 720.70 g/mol. Its IUPAC name is [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID118292737
Molecular FormulaC34H39F3N4O10
Molecular Weight720.70 g/mol
Exact Mass720.26
IUPAC Name[3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCC(C)(C)OC(=O)CC1(CC(=O)OC(C)(C)C)CC(c2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2CCC(=O)OC(=O)C(F)(F)F)=NO1
InChIInChI=1S/C34H39F3N4O10/c1-31(2,3)49-26(43)17-33(18-27(44)50-32(4,5)6)16-24(41-51-33)23-15-22(47-28(45)20-7-11-21(12-8-20)40-30(38)39)13-9-19(23)10-14-25(42)48-29(46)34(35,36)37/h7-9,11-13,15H,10,14,16-18H2,1-6H3,(H4,38,39,40)
InChIKeyWDXFOXXIWAACRK-UHFFFAOYSA-N
XLogP4.70
TPSA208.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.70
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 118292737) is [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]phenyl] 4-(diaminomethylideneamino)benzoate is CC(C)(C)OC(=O)CC1(CC(=O)OC(C)(C)C)CC(c2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2CCC(=O)OC(=O)C(F)(F)F)=NO1.
What is the InChIKey of [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is WDXFOXXIWAACRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N4O10/c1-31(2,3)49-26(43)17-33(18-27(44)50-32(4,5)6)16-24(41-51-33)23-15-22(47-28(45)20-7-11-21(12-8-20)40-30(38)39)13-9-19(23)10-14-25(42)48-29(46)34(35,36)37/h7-9,11-13,15H,10,14,16-18H2,1-6H3,(H4,38,39,40).
What are the key properties of [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]phenyl] 4-(diaminomethylideneamino)benzoate?
[3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 720.70 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 118292737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).