CID 71286718

C20H19BNO5 — CID 71286718

IUPAC—
SMILESCC(C)(C)OC(=O)COc1cc(C#N)ccc1Oc1ccc2c(c1)CO[B]2
InChIInChI=1S/C20H19BNO5/c1-20(2,3)27-19(23)12-24-18-8-13(10-22)4-7-17(18)26-15-5-6-16-14(9-15)11-25-21-16/h4-9H,11-12H2,1-3H3
InChIKeyBISGLTWJHCWIIB-UHFFFAOYSA-N
MW364.19 g/mol
LogP2.85
Rot. Bonds5

About CID 71286718

CID 71286718 (PubChem CID 71286718) has the molecular formula C20H19BNO5 and a molecular weight of 364.19 g/mol.

Molecular Properties

Compound NameCID 71286718
PubChem CID71286718
Molecular FormulaC20H19BNO5
Molecular Weight364.19 g/mol
Exact Mass364.14
IUPAC Name—
SMILESCC(C)(C)OC(=O)COc1cc(C#N)ccc1Oc1ccc2c(c1)CO[B]2
InChIInChI=1S/C20H19BNO5/c1-20(2,3)27-19(23)12-24-18-8-13(10-22)4-7-17(18)26-15-5-6-16-14(9-15)11-25-21-16/h4-9H,11-12H2,1-3H3
InChIKeyBISGLTWJHCWIIB-UHFFFAOYSA-N
XLogP2.85
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 71286718?
The IUPAC name of CID 71286718 (CID 71286718) is not available.
What is the SMILES notation for CID 71286718?
The canonical SMILES for CID 71286718 is CC(C)(C)OC(=O)COc1cc(C#N)ccc1Oc1ccc2c(c1)CO[B]2.
What is the InChIKey of CID 71286718?
The InChIKey is BISGLTWJHCWIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BNO5/c1-20(2,3)27-19(23)12-24-18-8-13(10-22)4-7-17(18)26-15-5-6-16-14(9-15)11-25-21-16/h4-9H,11-12H2,1-3H3.
What are the key properties of CID 71286718?
CID 71286718 has a molecular weight of 364.19 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71286718 is sourced from PubChem (CID 71286718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).