CID 153307667

C17H22BN2O4 — CID 153307667

IUPAC—
SMILESCCOC(=O)c1cc(C=C2CCN([B]C=O)CC2)ncc1OCC
InChIInChI=1S/C17H22BN2O4/c1-3-23-16-11-19-14(10-15(16)17(22)24-4-2)9-13-5-7-20(8-6-13)18-12-21/h9-12H,3-8H2,1-2H3
InChIKeyLLAYVFRISZXFLR-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.95
Rot. Bonds7

About CID 153307667

CID 153307667 (PubChem CID 153307667) has the molecular formula C17H22BN2O4 and a molecular weight of 329.19 g/mol.

Molecular Properties

Compound NameCID 153307667
PubChem CID153307667
Molecular FormulaC17H22BN2O4
Molecular Weight329.19 g/mol
Exact Mass329.17
IUPAC Name—
SMILESCCOC(=O)c1cc(C=C2CCN([B]C=O)CC2)ncc1OCC
InChIInChI=1S/C17H22BN2O4/c1-3-23-16-11-19-14(10-15(16)17(22)24-4-2)9-13-5-7-20(8-6-13)18-12-21/h9-12H,3-8H2,1-2H3
InChIKeyLLAYVFRISZXFLR-UHFFFAOYSA-N
XLogP1.95
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153307667?
The IUPAC name of CID 153307667 (CID 153307667) is not available.
What is the SMILES notation for CID 153307667?
The canonical SMILES for CID 153307667 is CCOC(=O)c1cc(C=C2CCN([B]C=O)CC2)ncc1OCC.
What is the InChIKey of CID 153307667?
The InChIKey is LLAYVFRISZXFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BN2O4/c1-3-23-16-11-19-14(10-15(16)17(22)24-4-2)9-13-5-7-20(8-6-13)18-12-21/h9-12H,3-8H2,1-2H3.
What are the key properties of CID 153307667?
CID 153307667 has a molecular weight of 329.19 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153307667 is sourced from PubChem (CID 153307667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).