N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide

C36H40B2N2O8 — CID 69497501

IUPACN,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide
SMILESCCN(CC)C(=O)c1ccc(Oc2ccc3c(c2)COB3O)cc1.CCN(CC)C(=O)c1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIInChI=1S/2C18H20BNO4/c2*1-3-20(4-2)18(21)13-5-7-15(8-6-13)24-16-9-10-17-14(11-16)12-23-19(17)22/h2*5-11,22H,3-4,12H2,1-2H3
InChIKeyYVEAPSPPBFECSY-UHFFFAOYSA-N
MW650.35 g/mol
LogP4.36
Rot. Bonds10

About N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide

N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide (PubChem CID 69497501) has the molecular formula C36H40B2N2O8 and a molecular weight of 650.35 g/mol. Its IUPAC name is N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide
PubChem CID69497501
Molecular FormulaC36H40B2N2O8
Molecular Weight650.35 g/mol
Exact Mass650.30
IUPAC NameN,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide
SMILESCCN(CC)C(=O)c1ccc(Oc2ccc3c(c2)COB3O)cc1.CCN(CC)C(=O)c1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIInChI=1S/2C18H20BNO4/c2*1-3-20(4-2)18(21)13-5-7-15(8-6-13)24-16-9-10-17-14(11-16)12-23-19(17)22/h2*5-11,22H,3-4,12H2,1-2H3
InChIKeyYVEAPSPPBFECSY-UHFFFAOYSA-N
XLogP4.36
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.35
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide?
The IUPAC name of N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide (CID 69497501) is N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide.
What is the SMILES notation for N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide?
The canonical SMILES for N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide is CCN(CC)C(=O)c1ccc(Oc2ccc3c(c2)COB3O)cc1.CCN(CC)C(=O)c1ccc(Oc2ccc3c(c2)COB3O)cc1.
What is the InChIKey of N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide?
The InChIKey is YVEAPSPPBFECSY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20BNO4/c2*1-3-20(4-2)18(21)13-5-7-15(8-6-13)24-16-9-10-17-14(11-16)12-23-19(17)22/h2*5-11,22H,3-4,12H2,1-2H3.
What are the key properties of N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide?
N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide has a molecular weight of 650.35 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide is sourced from PubChem (CID 69497501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).