[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C21H20BNO6 — CID 90676661

IUPAC[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccn(-c3ccc4c(c3)B(O)OC4)c2)cc(OC)c1OC
InChIInChI=1S/C21H20BNO6/c1-26-18-8-15(9-19(27-2)21(18)28-3)20(24)13-6-7-23(11-13)16-5-4-14-12-29-22(25)17(14)10-16/h4-11,25H,12H2,1-3H3
InChIKeyVAIXYTHIPWSHBZ-UHFFFAOYSA-N
MW393.20 g/mol
LogP1.95
Rot. Bonds6

About [1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 90676661) has the molecular formula C21H20BNO6 and a molecular weight of 393.20 g/mol. Its IUPAC name is [1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID90676661
Molecular FormulaC21H20BNO6
Molecular Weight393.20 g/mol
Exact Mass393.14
IUPAC Name[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccn(-c3ccc4c(c3)B(O)OC4)c2)cc(OC)c1OC
InChIInChI=1S/C21H20BNO6/c1-26-18-8-15(9-19(27-2)21(18)28-3)20(24)13-6-7-23(11-13)16-5-4-14-12-29-22(25)17(14)10-16/h4-11,25H,12H2,1-3H3
InChIKeyVAIXYTHIPWSHBZ-UHFFFAOYSA-N
XLogP1.95
TPSA79.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)phenyl]-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]methanone
CID 90676665
[1-(4-methoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708645
[1-(4-chlorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708621
[1-(3-phenylmethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708647
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide
CID 68567912
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide
CID 58404201
3,4,5-trimethoxy-N-(2-methyl-5-morpholin-4-ylphenyl)benzamide
CID 110362463
3,4,5-trimethoxy-N-(2-methyl-5-pyrrolidin-1-ylphenyl)benzamide
CID 110361706
(2-methylpyrazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 114972609
[4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 155525980
(3-fluoro-5-methylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 146006913
(3-phenylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 53364048

Frequently Asked Questions

What is the IUPAC name of [1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 90676661) is [1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2ccn(-c3ccc4c(c3)B(O)OC4)c2)cc(OC)c1OC.
What is the InChIKey of [1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is VAIXYTHIPWSHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BNO6/c1-26-18-8-15(9-19(27-2)21(18)28-3)20(24)13-6-7-23(11-13)16-5-4-14-12-29-22(25)17(14)10-16/h4-11,25H,12H2,1-3H3.
What are the key properties of [1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 393.20 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 90676661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).