CID 89259056

C22H26BNO2 — CID 89259056

IUPAC—
SMILES[B]c1c(OC)ccc2cc(CC3CCN(C4CCCCC4)C3=O)ccc12
InChIInChI=1S/C22H26BNO2/c1-26-20-10-8-16-13-15(7-9-19(16)21(20)23)14-17-11-12-24(22(17)25)18-5-3-2-4-6-18/h7-10,13,17-18H,2-6,11-12,14H2,1H3
InChIKeyGSAXNOCGIAOJHW-UHFFFAOYSA-N
MW347.27 g/mol
LogP3.37
Rot. Bonds4

About CID 89259056

CID 89259056 (PubChem CID 89259056) has the molecular formula C22H26BNO2 and a molecular weight of 347.27 g/mol.

Molecular Properties

Compound NameCID 89259056
PubChem CID89259056
Molecular FormulaC22H26BNO2
Molecular Weight347.27 g/mol
Exact Mass347.21
IUPAC Name—
SMILES[B]c1c(OC)ccc2cc(CC3CCN(C4CCCCC4)C3=O)ccc12
InChIInChI=1S/C22H26BNO2/c1-26-20-10-8-16-13-15(7-9-19(16)21(20)23)14-17-11-12-24(22(17)25)18-5-3-2-4-6-18/h7-10,13,17-18H,2-6,11-12,14H2,1H3
InChIKeyGSAXNOCGIAOJHW-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 89259056?
The IUPAC name of CID 89259056 (CID 89259056) is not available.
What is the SMILES notation for CID 89259056?
The canonical SMILES for CID 89259056 is [B]c1c(OC)ccc2cc(CC3CCN(C4CCCCC4)C3=O)ccc12.
What is the InChIKey of CID 89259056?
The InChIKey is GSAXNOCGIAOJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BNO2/c1-26-20-10-8-16-13-15(7-9-19(16)21(20)23)14-17-11-12-24(22(17)25)18-5-3-2-4-6-18/h7-10,13,17-18H,2-6,11-12,14H2,1H3.
What are the key properties of CID 89259056?
CID 89259056 has a molecular weight of 347.27 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89259056 is sourced from PubChem (CID 89259056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).