ethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide

C26H35BFNO4 — CID 145061626

IUPACethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide
SMILESCC.Cc1c(NC(=O)c2ccc3c(c2)OCC3(C)C)cc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H29BFNO4.C2H6/c1-14-18(25-30-23(4,5)24(6,7)31-25)11-16(26)12-19(14)27-21(28)15-8-9-17-20(10-15)29-13-22(17,2)3;1-2/h8-12H,13H2,1-7H3,(H,27,28);1-2H3
InChIKeyKHZWOKBXTJUIOO-UHFFFAOYSA-N
MW455.38 g/mol
LogP5.38
Rot. Bonds3

About ethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide

ethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide (PubChem CID 145061626) has the molecular formula C26H35BFNO4 and a molecular weight of 455.38 g/mol. Its IUPAC name is ethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Nameethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide
PubChem CID145061626
Molecular FormulaC26H35BFNO4
Molecular Weight455.38 g/mol
Exact Mass455.26
IUPAC Nameethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide
SMILESCC.Cc1c(NC(=O)c2ccc3c(c2)OCC3(C)C)cc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H29BFNO4.C2H6/c1-14-18(25-30-23(4,5)24(6,7)31-25)11-16(26)12-19(14)27-21(28)15-8-9-17-20(10-15)29-13-22(17,2)3;1-2/h8-12H,13H2,1-7H3,(H,27,28);1-2H3
InChIKeyKHZWOKBXTJUIOO-UHFFFAOYSA-N
XLogP5.38
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide with MolForge

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Related Compounds

N-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide
CID 121264947
3-(2,2-dimethylpropyl)-N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxyazetidine-1-carboxamide
CID 156706985
4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 58728993
N-(4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100603181
3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 159302693
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide
CID 132518972
N-ethyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 138985706
3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176731238
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 90442205
N-(5-fluoro-2-methylphenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46583863
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17396941

Frequently Asked Questions

What is the IUPAC name of ethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide?
The IUPAC name of ethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide (CID 145061626) is ethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide.
What is the SMILES notation for ethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide?
The canonical SMILES for ethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide is CC.Cc1c(NC(=O)c2ccc3c(c2)OCC3(C)C)cc(F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide?
The InChIKey is KHZWOKBXTJUIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BFNO4.C2H6/c1-14-18(25-30-23(4,5)24(6,7)31-25)11-16(26)12-19(14)27-21(28)15-8-9-17-20(10-15)29-13-22(17,2)3;1-2/h8-12H,13H2,1-7H3,(H,27,28);1-2H3.
What are the key properties of ethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide?
ethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide has a molecular weight of 455.38 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 145061626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).