(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[3-(methoxymethoxy)phenyl]prop-2-en-1-one

C18H17BO5 — CID 57386838

IUPAC(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[3-(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESCOCOc1cccc(C(=O)/C=C/c2ccc3c(c2)B(O)OC3)c1
InChIInChI=1S/C18H17BO5/c1-22-12-23-16-4-2-3-14(10-16)18(20)8-6-13-5-7-15-11-24-19(21)17(15)9-13/h2-10,21H,11-12H2,1H3/b8-6+
InChIKeyGPFGVUHCNXJYCV-SOFGYWHQSA-N
MW324.14 g/mol
LogP1.78
Rot. Bonds6

About (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[3-(methoxymethoxy)phenyl]prop-2-en-1-one

(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[3-(methoxymethoxy)phenyl]prop-2-en-1-one (PubChem CID 57386838) has the molecular formula C18H17BO5 and a molecular weight of 324.14 g/mol. Its IUPAC name is (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[3-(methoxymethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[3-(methoxymethoxy)phenyl]prop-2-en-1-one
PubChem CID57386838
Molecular FormulaC18H17BO5
Molecular Weight324.14 g/mol
Exact Mass324.12
IUPAC Name(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[3-(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESCOCOc1cccc(C(=O)/C=C/c2ccc3c(c2)B(O)OC3)c1
InChIInChI=1S/C18H17BO5/c1-22-12-23-16-4-2-3-14(10-16)18(20)8-6-13-5-7-15-11-24-19(21)17(15)9-13/h2-10,21H,11-12H2,1H3/b8-6+
InChIKeyGPFGVUHCNXJYCV-SOFGYWHQSA-N
XLogP1.78
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[3-(methoxymethoxy)phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[3-(methoxymethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[3-(methoxymethoxy)phenyl]prop-2-en-1-one (CID 57386838) is (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[3-(methoxymethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[3-(methoxymethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[3-(methoxymethoxy)phenyl]prop-2-en-1-one is COCOc1cccc(C(=O)/C=C/c2ccc3c(c2)B(O)OC3)c1.
What is the InChIKey of (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[3-(methoxymethoxy)phenyl]prop-2-en-1-one?
The InChIKey is GPFGVUHCNXJYCV-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H17BO5/c1-22-12-23-16-4-2-3-14(10-16)18(20)8-6-13-5-7-15-11-24-19(21)17(15)9-13/h2-10,21H,11-12H2,1H3/b8-6+.
What are the key properties of (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[3-(methoxymethoxy)phenyl]prop-2-en-1-one?
(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[3-(methoxymethoxy)phenyl]prop-2-en-1-one has a molecular weight of 324.14 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[3-(methoxymethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 57386838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).