[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-morpholin-4-ylmethanone

C18H18BNO5 — CID 25010445

IUPAC[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(Oc2ccc3c(c2)COB3O)cc1)N1CCOCC1
InChIInChI=1S/C18H18BNO5/c21-18(20-7-9-23-10-8-20)13-1-3-15(4-2-13)25-16-5-6-17-14(11-16)12-24-19(17)22/h1-6,11,22H,7-10,12H2
InChIKeyLDKHXGIHIBYPGK-UHFFFAOYSA-N
MW339.16 g/mol
LogP1.17
Rot. Bonds3

About [4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-morpholin-4-ylmethanone

[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-morpholin-4-ylmethanone (PubChem CID 25010445) has the molecular formula C18H18BNO5 and a molecular weight of 339.16 g/mol. Its IUPAC name is [4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-morpholin-4-ylmethanone
PubChem CID25010445
Molecular FormulaC18H18BNO5
Molecular Weight339.16 g/mol
Exact Mass339.13
IUPAC Name[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(Oc2ccc3c(c2)COB3O)cc1)N1CCOCC1
InChIInChI=1S/C18H18BNO5/c21-18(20-7-9-23-10-8-20)13-1-3-15(4-2-13)25-16-5-6-17-14(11-16)12-24-19(17)22/h1-6,11,22H,7-10,12H2
InChIKeyLDKHXGIHIBYPGK-UHFFFAOYSA-N
XLogP1.17
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-morpholin-4-ylmethanone (CID 25010445) is [4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(Oc2ccc3c(c2)COB3O)cc1)N1CCOCC1.
What is the InChIKey of [4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-morpholin-4-ylmethanone?
The InChIKey is LDKHXGIHIBYPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BNO5/c21-18(20-7-9-23-10-8-20)13-1-3-15(4-2-13)25-16-5-6-17-14(11-16)12-24-19(17)22/h1-6,11,22H,7-10,12H2.
What are the key properties of [4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-morpholin-4-ylmethanone?
[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-morpholin-4-ylmethanone has a molecular weight of 339.16 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 25010445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).