4-pyrrol-1-yl-N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]benzamide

C25H27BN2O4 — CID 175585090

IUPAC4-pyrrol-1-yl-N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]benzamide
SMILESCC1(C)OB(c2ccc(NC(=O)c3ccc(-n4cccc4)cc3)c3c2OCC3)OC1(C)C
InChIInChI=1S/C25H27BN2O4/c1-24(2)25(3,4)32-26(31-24)20-11-12-21(19-13-16-30-22(19)20)27-23(29)17-7-9-18(10-8-17)28-14-5-6-15-28/h5-12,14-15H,13,16H2,1-4H3,(H,27,29)
InChIKeyQTIXRNJQAYVPQG-UHFFFAOYSA-N
MW430.31 g/mol
LogP3.96
Rot. Bonds4

About 4-pyrrol-1-yl-N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]benzamide

4-pyrrol-1-yl-N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]benzamide (PubChem CID 175585090) has the molecular formula C25H27BN2O4 and a molecular weight of 430.31 g/mol. Its IUPAC name is 4-pyrrol-1-yl-N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]benzamide.

Molecular Properties

Compound Name4-pyrrol-1-yl-N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]benzamide
PubChem CID175585090
Molecular FormulaC25H27BN2O4
Molecular Weight430.31 g/mol
Exact Mass430.21
IUPAC Name4-pyrrol-1-yl-N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]benzamide
SMILESCC1(C)OB(c2ccc(NC(=O)c3ccc(-n4cccc4)cc3)c3c2OCC3)OC1(C)C
InChIInChI=1S/C25H27BN2O4/c1-24(2)25(3,4)32-26(31-24)20-11-12-21(19-13-16-30-22(19)20)27-23(29)17-7-9-18(10-8-17)28-14-5-6-15-28/h5-12,14-15H,13,16H2,1-4H3,(H,27,29)
InChIKeyQTIXRNJQAYVPQG-UHFFFAOYSA-N
XLogP3.96
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(3-methyloxetan-3-yl)methyl]-4-pyrrol-1-ylbenzamide
CID 78957044
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrol-1-ylbenzamide
CID 27649854
methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate
CID 108744794
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
2-[(4-pyrrol-1-ylbenzoyl)amino]benzoic acid
CID 45340861
N-(2,4-dimethoxyphenyl)-4-pyrrol-1-ylbenzamide
CID 24536376
4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 58728993
N-(2-cyanophenyl)-4-pyrrol-1-ylbenzamide
CID 110295266
N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-4-pyrrol-1-ylbenzamide
CID 122356909
N-[2-(propan-2-ylcarbamoylamino)phenyl]-4-pyrrol-1-ylbenzamide
CID 55964825
N-[4-(1,3-dioxolan-2-yl)phenyl]-4-pyrrol-1-ylbenzamide
CID 110745346

Frequently Asked Questions

What is the IUPAC name of 4-pyrrol-1-yl-N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]benzamide?
The IUPAC name of 4-pyrrol-1-yl-N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]benzamide (CID 175585090) is 4-pyrrol-1-yl-N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]benzamide.
What is the SMILES notation for 4-pyrrol-1-yl-N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]benzamide?
The canonical SMILES for 4-pyrrol-1-yl-N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]benzamide is CC1(C)OB(c2ccc(NC(=O)c3ccc(-n4cccc4)cc3)c3c2OCC3)OC1(C)C.
What is the InChIKey of 4-pyrrol-1-yl-N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]benzamide?
The InChIKey is QTIXRNJQAYVPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BN2O4/c1-24(2)25(3,4)32-26(31-24)20-11-12-21(19-13-16-30-22(19)20)27-23(29)17-7-9-18(10-8-17)28-14-5-6-15-28/h5-12,14-15H,13,16H2,1-4H3,(H,27,29).
What are the key properties of 4-pyrrol-1-yl-N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]benzamide?
4-pyrrol-1-yl-N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]benzamide has a molecular weight of 430.31 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrol-1-yl-N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]benzamide is sourced from PubChem (CID 175585090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).