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

C16H11BCl2O3 — CID 57386836

IUPAC(E)-1-(3,4-dichlorophenyl)-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)c(Cl)c1
InChIInChI=1S/C16H11BCl2O3/c18-14-5-4-11(8-15(14)19)16(20)6-2-10-1-3-12-9-22-17(21)13(12)7-10/h1-8,21H,9H2/b6-2+
InChIKeyGYEWYTWKCCIMFJ-QHHAFSJGSA-N
MW332.98 g/mol
LogP3.11
Rot. Bonds3

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

(E)-1-(3,4-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one (PubChem CID 57386836) has the molecular formula C16H11BCl2O3 and a molecular weight of 332.98 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one
PubChem CID57386836
Molecular FormulaC16H11BCl2O3
Molecular Weight332.98 g/mol
Exact Mass332.02
IUPAC Name(E)-1-(3,4-dichlorophenyl)-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)c(Cl)c1
InChIInChI=1S/C16H11BCl2O3/c18-14-5-4-11(8-15(14)19)16(20)6-2-10-1-3-12-9-22-17(21)13(12)7-10/h1-8,21H,9H2/b6-2+
InChIKeyGYEWYTWKCCIMFJ-QHHAFSJGSA-N
XLogP3.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.98
LogP ≤ 53.11
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-(3,4-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one (CID 57386836) is (E)-1-(3,4-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-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)c(Cl)c1.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one?
The InChIKey is GYEWYTWKCCIMFJ-QHHAFSJGSA-N. The full InChI is InChI=1S/C16H11BCl2O3/c18-14-5-4-11(8-15(14)19)16(20)6-2-10-1-3-12-9-22-17(21)13(12)7-10/h1-8,21H,9H2/b6-2+.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one?
(E)-1-(3,4-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one has a molecular weight of 332.98 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)prop-2-en-1-one is sourced from PubChem (CID 57386836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).