CID 123588156

C17H27BNO3 — CID 123588156

IUPAC—
SMILESCC1c2ccc([B]OC(C)(C)C(C)(C)O)cc2OC(N)C1C
InChIInChI=1S/C17H27BNO3/c1-10-11(2)15(19)21-14-9-12(7-8-13(10)14)18-22-17(5,6)16(3,4)20/h7-11,15,20H,19H2,1-6H3
InChIKeyMFKBJKVCLQNPEN-UHFFFAOYSA-N
MW304.22 g/mol
LogP1.91
Rot. Bonds4

About CID 123588156

CID 123588156 (PubChem CID 123588156) has the molecular formula C17H27BNO3 and a molecular weight of 304.22 g/mol.

Molecular Properties

Compound NameCID 123588156
PubChem CID123588156
Molecular FormulaC17H27BNO3
Molecular Weight304.22 g/mol
Exact Mass304.21
IUPAC Name—
SMILESCC1c2ccc([B]OC(C)(C)C(C)(C)O)cc2OC(N)C1C
InChIInChI=1S/C17H27BNO3/c1-10-11(2)15(19)21-14-9-12(7-8-13(10)14)18-22-17(5,6)16(3,4)20/h7-11,15,20H,19H2,1-6H3
InChIKeyMFKBJKVCLQNPEN-UHFFFAOYSA-N
XLogP1.91
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123588156?
The IUPAC name of CID 123588156 (CID 123588156) is not available.
What is the SMILES notation for CID 123588156?
The canonical SMILES for CID 123588156 is CC1c2ccc([B]OC(C)(C)C(C)(C)O)cc2OC(N)C1C.
What is the InChIKey of CID 123588156?
The InChIKey is MFKBJKVCLQNPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BNO3/c1-10-11(2)15(19)21-14-9-12(7-8-13(10)14)18-22-17(5,6)16(3,4)20/h7-11,15,20H,19H2,1-6H3.
What are the key properties of CID 123588156?
CID 123588156 has a molecular weight of 304.22 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123588156 is sourced from PubChem (CID 123588156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).