methyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate

C26H28B2F2O7 — CID 142587663

IUPACmethyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate
SMILESCOC(=O)c1cc2cc(c1)C(=O)c1cc(c(F)cc1F)B1OC(C)(C)C(C)(CC3(C)OB2OC3(C)C)O1
InChIInChI=1S/C26H28B2F2O7/c1-23(2)25(5)13-26(6)24(3,4)35-28(37-26)18-11-17(19(29)12-20(18)30)21(31)14-8-15(22(32)33-7)10-16(9-14)27(34-23)36-25/h8-12H,13H2,1-7H3
InChIKeyPWYHKKRUNMRVTL-UHFFFAOYSA-N
MW512.12 g/mol
LogP2.94
Rot. Bonds1

About methyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate

methyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate (PubChem CID 142587663) has the molecular formula C26H28B2F2O7 and a molecular weight of 512.12 g/mol. Its IUPAC name is methyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate.

Molecular Properties

Compound Namemethyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate
PubChem CID142587663
Molecular FormulaC26H28B2F2O7
Molecular Weight512.12 g/mol
Exact Mass512.20
IUPAC Namemethyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate
SMILESCOC(=O)c1cc2cc(c1)C(=O)c1cc(c(F)cc1F)B1OC(C)(C)C(C)(CC3(C)OB2OC3(C)C)O1
InChIInChI=1S/C26H28B2F2O7/c1-23(2)25(5)13-26(6)24(3,4)35-28(37-26)18-11-17(19(29)12-20(18)30)21(31)14-8-15(22(32)33-7)10-16(9-14)27(34-23)36-25/h8-12H,13H2,1-7H3
InChIKeyPWYHKKRUNMRVTL-UHFFFAOYSA-N
XLogP2.94
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.12
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate with MolForge

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Related Compounds

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methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
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3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
CID 154704853
methyl 3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153468884
methyl 3-bromo-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 163355429
methyl 3-(2-methoxypropan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 123136375
tert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 155660171
methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 138111021
methyl 4-fluoro-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate?
The IUPAC name of methyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate (CID 142587663) is methyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate.
What is the SMILES notation for methyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate?
The canonical SMILES for methyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate is COC(=O)c1cc2cc(c1)C(=O)c1cc(c(F)cc1F)B1OC(C)(C)C(C)(CC3(C)OB2OC3(C)C)O1.
What is the InChIKey of methyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate?
The InChIKey is PWYHKKRUNMRVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28B2F2O7/c1-23(2)25(5)13-26(6)24(3,4)35-28(37-26)18-11-17(19(29)12-20(18)30)21(31)14-8-15(22(32)33-7)10-16(9-14)27(34-23)36-25/h8-12H,13H2,1-7H3.
What are the key properties of methyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate?
methyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate has a molecular weight of 512.12 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate is sourced from PubChem (CID 142587663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).