methyl 2,6-difluoro-4-(1H-pyrrol-2-yl)benzoate;methyl 2,6-difluoro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-2-yl]benzoate

C30H29BF4N2O6 — CID 167667397

IUPACmethyl 2,6-difluoro-4-(1H-pyrrol-2-yl)benzoate;methyl 2,6-difluoro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1c(F)cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)[nH]2)cc1F.COC(=O)c1c(F)cc(-c2ccc[nH]2)cc1F
InChIInChI=1S/C18H20BF2NO4.C12H9F2NO2/c1-17(2)18(3,4)26-19(25-17)14-7-6-13(22-14)10-8-11(20)15(12(21)9-10)16(23)24-5;1-17-12(16)11-8(13)5-7(6-9(11)14)10-3-2-4-15-10/h6-9,22H,1-5H3;2-6,15H,1H3
InChIKeySVKJALMQARYEKP-UHFFFAOYSA-N
MW600.37 g/mol
LogP5.79
Rot. Bonds5

About methyl 2,6-difluoro-4-(1H-pyrrol-2-yl)benzoate;methyl 2,6-difluoro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-2-yl]benzoate

methyl 2,6-difluoro-4-(1H-pyrrol-2-yl)benzoate;methyl 2,6-difluoro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-2-yl]benzoate (PubChem CID 167667397) has the molecular formula C30H29BF4N2O6 and a molecular weight of 600.37 g/mol. Its IUPAC name is methyl 2,6-difluoro-4-(1H-pyrrol-2-yl)benzoate;methyl 2,6-difluoro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2,6-difluoro-4-(1H-pyrrol-2-yl)benzoate;methyl 2,6-difluoro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-2-yl]benzoate
PubChem CID167667397
Molecular FormulaC30H29BF4N2O6
Molecular Weight600.37 g/mol
Exact Mass600.21
IUPAC Namemethyl 2,6-difluoro-4-(1H-pyrrol-2-yl)benzoate;methyl 2,6-difluoro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1c(F)cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)[nH]2)cc1F.COC(=O)c1c(F)cc(-c2ccc[nH]2)cc1F
InChIInChI=1S/C18H20BF2NO4.C12H9F2NO2/c1-17(2)18(3,4)26-19(25-17)14-7-6-13(22-14)10-8-11(20)15(12(21)9-10)16(23)24-5;1-17-12(16)11-8(13)5-7(6-9(11)14)10-3-2-4-15-10/h6-9,22H,1-5H3;2-6,15H,1H3
InChIKeySVKJALMQARYEKP-UHFFFAOYSA-N
XLogP5.79
TPSA102.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.37
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2,6-difluoro-4-(1H-pyrrol-2-yl)benzoate;methyl 2,6-difluoro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-difluoro-4-(1H-pyrrol-2-yl)benzoate;methyl 2,6-difluoro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 2,6-difluoro-4-(1H-pyrrol-2-yl)benzoate;methyl 2,6-difluoro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-2-yl]benzoate (CID 167667397) is methyl 2,6-difluoro-4-(1H-pyrrol-2-yl)benzoate;methyl 2,6-difluoro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 2,6-difluoro-4-(1H-pyrrol-2-yl)benzoate;methyl 2,6-difluoro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 2,6-difluoro-4-(1H-pyrrol-2-yl)benzoate;methyl 2,6-difluoro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-2-yl]benzoate is COC(=O)c1c(F)cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)[nH]2)cc1F.COC(=O)c1c(F)cc(-c2ccc[nH]2)cc1F.
What is the InChIKey of methyl 2,6-difluoro-4-(1H-pyrrol-2-yl)benzoate;methyl 2,6-difluoro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-2-yl]benzoate?
The InChIKey is SVKJALMQARYEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BF2NO4.C12H9F2NO2/c1-17(2)18(3,4)26-19(25-17)14-7-6-13(22-14)10-8-11(20)15(12(21)9-10)16(23)24-5;1-17-12(16)11-8(13)5-7(6-9(11)14)10-3-2-4-15-10/h6-9,22H,1-5H3;2-6,15H,1H3.
What are the key properties of methyl 2,6-difluoro-4-(1H-pyrrol-2-yl)benzoate;methyl 2,6-difluoro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-2-yl]benzoate?
methyl 2,6-difluoro-4-(1H-pyrrol-2-yl)benzoate;methyl 2,6-difluoro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-2-yl]benzoate has a molecular weight of 600.37 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-difluoro-4-(1H-pyrrol-2-yl)benzoate;methyl 2,6-difluoro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 167667397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).