[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]boronic acid

C15H13BClNO3 — CID 127028103

IUPAC[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]boronic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(B(O)O)c1
InChIInChI=1S/C15H13BClNO3/c17-13-7-4-11(5-8-13)6-9-15(19)18-14-3-1-2-12(10-14)16(20)21/h1-10,20-21H,(H,18,19)/b9-6+
InChIKeyIKPHFXMEHGWFQS-RMKNXTFCSA-N
MW301.54 g/mol
LogP1.67
Rot. Bonds4

About [3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]boronic acid

[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]boronic acid (PubChem CID 127028103) has the molecular formula C15H13BClNO3 and a molecular weight of 301.54 g/mol. Its IUPAC name is [3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]boronic acid
PubChem CID127028103
Molecular FormulaC15H13BClNO3
Molecular Weight301.54 g/mol
Exact Mass301.07
IUPAC Name[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]boronic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(B(O)O)c1
InChIInChI=1S/C15H13BClNO3/c17-13-7-4-11(5-8-13)6-9-15(19)18-14-3-1-2-12(10-14)16(20)21/h1-10,20-21H,(H,18,19)/b9-6+
InChIKeyIKPHFXMEHGWFQS-RMKNXTFCSA-N
XLogP1.67
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.54
LogP ≤ 51.67
H-Bond Donors ≤ 53
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 [3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]boronic acid?
The IUPAC name of [3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]boronic acid (CID 127028103) is [3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]boronic acid.
What is the SMILES notation for [3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]boronic acid?
The canonical SMILES for [3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]boronic acid is O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(B(O)O)c1.
What is the InChIKey of [3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]boronic acid?
The InChIKey is IKPHFXMEHGWFQS-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H13BClNO3/c17-13-7-4-11(5-8-13)6-9-15(19)18-14-3-1-2-12(10-14)16(20)21/h1-10,20-21H,(H,18,19)/b9-6+.
What are the key properties of [3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]boronic acid?
[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]boronic acid has a molecular weight of 301.54 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]boronic acid is sourced from PubChem (CID 127028103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).