7-amino-4-(trifluoromethyl)chromen-2-one;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C46H44B2F6N2O11 — CID 157358062

IUPAC7-amino-4-(trifluoromethyl)chromen-2-one;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2ccc(C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)cc2)OC1(C)C.CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C23H21BF3NO5.C13H17BO4.C10H6F3NO2/c1-21(2)22(3,4)33-24(32-21)14-7-5-13(6-8-14)20(30)28-15-9-10-16-17(23(25,26)27)12-19(29)31-18(16)11-15;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h5-12H,1-4H3,(H,28,30);5-8H,1-4H3,(H,15,16);1-4H,14H2
InChIKeyBIHYQKPTUVZXEH-UHFFFAOYSA-N
MW936.47 g/mol
LogP8.44
Rot. Bonds5

About 7-amino-4-(trifluoromethyl)chromen-2-one;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

7-amino-4-(trifluoromethyl)chromen-2-one;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 157358062) has the molecular formula C46H44B2F6N2O11 and a molecular weight of 936.47 g/mol. Its IUPAC name is 7-amino-4-(trifluoromethyl)chromen-2-one;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

Compound Name7-amino-4-(trifluoromethyl)chromen-2-one;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
PubChem CID157358062
Molecular FormulaC46H44B2F6N2O11
Molecular Weight936.47 g/mol
Exact Mass936.30
IUPAC Name7-amino-4-(trifluoromethyl)chromen-2-one;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2ccc(C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)cc2)OC1(C)C.CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C23H21BF3NO5.C13H17BO4.C10H6F3NO2/c1-21(2)22(3,4)33-24(32-21)14-7-5-13(6-8-14)20(30)28-15-9-10-16-17(23(25,26)27)12-19(29)31-18(16)11-15;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h5-12H,1-4H3,(H,28,30);5-8H,1-4H3,(H,15,16);1-4H,14H2
InChIKeyBIHYQKPTUVZXEH-UHFFFAOYSA-N
XLogP8.44
TPSA189.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.47
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(trifluoromethyl)chromen-2-one;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The IUPAC name of 7-amino-4-(trifluoromethyl)chromen-2-one;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 157358062) is 7-amino-4-(trifluoromethyl)chromen-2-one;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.
What is the SMILES notation for 7-amino-4-(trifluoromethyl)chromen-2-one;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The canonical SMILES for 7-amino-4-(trifluoromethyl)chromen-2-one;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is CC1(C)OB(c2ccc(C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)cc2)OC1(C)C.CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 7-amino-4-(trifluoromethyl)chromen-2-one;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The InChIKey is BIHYQKPTUVZXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BF3NO5.C13H17BO4.C10H6F3NO2/c1-21(2)22(3,4)33-24(32-21)14-7-5-13(6-8-14)20(30)28-15-9-10-16-17(23(25,26)27)12-19(29)31-18(16)11-15;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h5-12H,1-4H3,(H,28,30);5-8H,1-4H3,(H,15,16);1-4H,14H2.
What are the key properties of 7-amino-4-(trifluoromethyl)chromen-2-one;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
7-amino-4-(trifluoromethyl)chromen-2-one;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 936.47 g/mol, XLogP of 8.44, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(trifluoromethyl)chromen-2-one;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 157358062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).