(E)-1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one

C16H12BClO3 — CID 57386328

IUPAC(E)-1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)B(O)OC2)c1ccc(Cl)cc1
InChIInChI=1S/C16H12BClO3/c18-14-6-4-12(5-7-14)16(19)8-2-11-1-3-13-10-21-17(20)15(13)9-11/h1-9,20H,10H2/b8-2+
InChIKeyPFNRTCKPEUEKSK-KRXBUXKQSA-N
MW298.53 g/mol
LogP2.45
Rot. Bonds3

About (E)-1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one (PubChem CID 57386328) has the molecular formula C16H12BClO3 and a molecular weight of 298.53 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one
PubChem CID57386328
Molecular FormulaC16H12BClO3
Molecular Weight298.53 g/mol
Exact Mass298.06
IUPAC Name(E)-1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)B(O)OC2)c1ccc(Cl)cc1
InChIInChI=1S/C16H12BClO3/c18-14-6-4-12(5-7-14)16(19)8-2-11-1-3-13-10-21-17(20)15(13)9-11/h1-9,20H,10H2/b8-2+
InChIKeyPFNRTCKPEUEKSK-KRXBUXKQSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.53
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one (CID 57386328) is (E)-1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one?
The InChIKey is PFNRTCKPEUEKSK-KRXBUXKQSA-N. The full InChI is InChI=1S/C16H12BClO3/c18-14-6-4-12(5-7-14)16(19)8-2-11-1-3-13-10-21-17(20)15(13)9-11/h1-9,20H,10H2/b8-2+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one has a molecular weight of 298.53 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one is sourced from PubChem (CID 57386328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).