2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate

C48H58F3NO9 — CID 123730739

IUPAC2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C18H20O2.C17H21NO6.C13H17F3O/c1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h5-13H,4H2,1-3H3;9-10,12-13H,4-7H2,1-3H3;5-9,17H,4H2,1-3H3
InChIKeyMXSLUTSLWZFCSU-UHFFFAOYSA-N
MW849.98 g/mol
LogP10.02
Rot. Bonds12

About 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate

2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate (PubChem CID 123730739) has the molecular formula C48H58F3NO9 and a molecular weight of 849.98 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate
PubChem CID123730739
Molecular FormulaC48H58F3NO9
Molecular Weight849.98 g/mol
Exact Mass849.41
IUPAC Name2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C18H20O2.C17H21NO6.C13H17F3O/c1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h5-13H,4H2,1-3H3;9-10,12-13H,4-7H2,1-3H3;5-9,17H,4H2,1-3H3
InChIKeyMXSLUTSLWZFCSU-UHFFFAOYSA-N
XLogP10.02
TPSA149.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.98
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate?
The IUPAC name of 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate (CID 123730739) is 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate?
The canonical SMILES for 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate?
The InChIKey is MXSLUTSLWZFCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2.C17H21NO6.C13H17F3O/c1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h5-13H,4H2,1-3H3;9-10,12-13H,4-7H2,1-3H3;5-9,17H,4H2,1-3H3.
What are the key properties of 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate?
2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate has a molecular weight of 849.98 g/mol, XLogP of 10.02, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 123730739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).