(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one

C16H13BO3 — CID 58403991

IUPAC(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc2c1B(O)OC2)c1ccccc1
InChIInChI=1S/C16H13BO3/c18-15(12-5-2-1-3-6-12)10-9-13-7-4-8-14-11-20-17(19)16(13)14/h1-10,19H,11H2/b10-9+
InChIKeyNTLCNDOBOCIIOH-MDZDMXLPSA-N
MW264.09 g/mol
LogP1.80
Rot. Bonds3

About (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one

(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one (PubChem CID 58403991) has the molecular formula C16H13BO3 and a molecular weight of 264.09 g/mol. Its IUPAC name is (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one
PubChem CID58403991
Molecular FormulaC16H13BO3
Molecular Weight264.09 g/mol
Exact Mass264.10
IUPAC Name(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc2c1B(O)OC2)c1ccccc1
InChIInChI=1S/C16H13BO3/c18-15(12-5-2-1-3-6-12)10-9-13-7-4-8-14-11-20-17(19)16(13)14/h1-10,19H,11H2/b10-9+
InChIKeyNTLCNDOBOCIIOH-MDZDMXLPSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-phenylmethoxymethanimine
CID 76777789
3-(2,3-dihydroxyphenyl)-1-phenylprop-2-en-1-one;hydrochloride
CID 69039311
3-(2-ethenylphenyl)-1-phenylprop-2-en-1-one
CID 68920367
3-(2,3-difluorophenyl)-1-phenylprop-2-en-1-one
CID 72689101
(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol
CID 24966978
3-(2-chlorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 5175101
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
3-(2-hydroxyphenyl)-1-[3-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 2749298
(E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
CID 146468903
3-[2-(aminomethyl)phenyl]-1-phenylprop-2-en-1-one
CID 174792715
(E)-3-(2-methyltellanylphenyl)-1-phenylprop-2-en-1-one
CID 135051772
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one (CID 58403991) is (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one is O=C(/C=C/c1cccc2c1B(O)OC2)c1ccccc1.
What is the InChIKey of (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one?
The InChIKey is NTLCNDOBOCIIOH-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H13BO3/c18-15(12-5-2-1-3-6-12)10-9-13-7-4-8-14-11-20-17(19)16(13)14/h1-10,19H,11H2/b10-9+.
What are the key properties of (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one?
(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one has a molecular weight of 264.09 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 58403991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).