(E)-3-(1,3,2-benzodioxaborol-2-yloxy)-1,3-bis(1H-pyrrol-2-yl)prop-2-en-1-one

C17H13BN2O4 — CID 101445438

IUPAC(E)-3-(1,3,2-benzodioxaborol-2-yloxy)-1,3-bis(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C(/OB1Oc2ccccc2O1)c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C17H13BN2O4/c21-14(12-5-3-9-19-12)11-17(13-6-4-10-20-13)24-18-22-15-7-1-2-8-16(15)23-18/h1-11,19-20H/b17-11+
InChIKeyKPWWBRSUYHDMLJ-GZTJUZNOSA-N
MW320.11 g/mol
LogP3.04
Rot. Bonds5

About (E)-3-(1,3,2-benzodioxaborol-2-yloxy)-1,3-bis(1H-pyrrol-2-yl)prop-2-en-1-one

(E)-3-(1,3,2-benzodioxaborol-2-yloxy)-1,3-bis(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 101445438) has the molecular formula C17H13BN2O4 and a molecular weight of 320.11 g/mol. Its IUPAC name is (E)-3-(1,3,2-benzodioxaborol-2-yloxy)-1,3-bis(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3,2-benzodioxaborol-2-yloxy)-1,3-bis(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID101445438
Molecular FormulaC17H13BN2O4
Molecular Weight320.11 g/mol
Exact Mass320.10
IUPAC Name(E)-3-(1,3,2-benzodioxaborol-2-yloxy)-1,3-bis(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C(/OB1Oc2ccccc2O1)c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C17H13BN2O4/c21-14(12-5-3-9-19-12)11-17(13-6-4-10-20-13)24-18-22-15-7-1-2-8-16(15)23-18/h1-11,19-20H/b17-11+
InChIKeyKPWWBRSUYHDMLJ-GZTJUZNOSA-N
XLogP3.04
TPSA76.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-3-(1,3,2-benzodioxaborol-2-yloxy)-1,3-bis(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3,2-benzodioxaborol-2-yloxy)-1,3-bis(1H-pyrrol-2-yl)prop-2-en-1-one (CID 101445438) is (E)-3-(1,3,2-benzodioxaborol-2-yloxy)-1,3-bis(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3,2-benzodioxaborol-2-yloxy)-1,3-bis(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3,2-benzodioxaborol-2-yloxy)-1,3-bis(1H-pyrrol-2-yl)prop-2-en-1-one is O=C(/C=C(/OB1Oc2ccccc2O1)c1ccc[nH]1)c1ccc[nH]1.
What is the InChIKey of (E)-3-(1,3,2-benzodioxaborol-2-yloxy)-1,3-bis(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is KPWWBRSUYHDMLJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C17H13BN2O4/c21-14(12-5-3-9-19-12)11-17(13-6-4-10-20-13)24-18-22-15-7-1-2-8-16(15)23-18/h1-11,19-20H/b17-11+.
What are the key properties of (E)-3-(1,3,2-benzodioxaborol-2-yloxy)-1,3-bis(1H-pyrrol-2-yl)prop-2-en-1-one?
(E)-3-(1,3,2-benzodioxaborol-2-yloxy)-1,3-bis(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 320.11 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3,2-benzodioxaborol-2-yloxy)-1,3-bis(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 101445438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).