CID 88546864

C20H23BN2O2 — CID 88546864

IUPAC—
SMILES[B]CCCCCOc1ccc2oc(-c3ccc(N(C)C)nc3)cc2c1
InChIInChI=1S/C20H23BN2O2/c1-23(2)20-9-6-15(14-22-20)19-13-16-12-17(7-8-18(16)25-19)24-11-5-3-4-10-21/h6-9,12-14H,3-5,10-11H2,1-2H3
InChIKeyYQFRXEZDFUJWPZ-UHFFFAOYSA-N
MW334.23 g/mol
LogP4.70
Rot. Bonds8

About CID 88546864

CID 88546864 (PubChem CID 88546864) has the molecular formula C20H23BN2O2 and a molecular weight of 334.23 g/mol.

Molecular Properties

Compound NameCID 88546864
PubChem CID88546864
Molecular FormulaC20H23BN2O2
Molecular Weight334.23 g/mol
Exact Mass334.19
IUPAC Name—
SMILES[B]CCCCCOc1ccc2oc(-c3ccc(N(C)C)nc3)cc2c1
InChIInChI=1S/C20H23BN2O2/c1-23(2)20-9-6-15(14-22-20)19-13-16-12-17(7-8-18(16)25-19)24-11-5-3-4-10-21/h6-9,12-14H,3-5,10-11H2,1-2H3
InChIKeyYQFRXEZDFUJWPZ-UHFFFAOYSA-N
XLogP4.70
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88546864?
The IUPAC name of CID 88546864 (CID 88546864) is not available.
What is the SMILES notation for CID 88546864?
The canonical SMILES for CID 88546864 is [B]CCCCCOc1ccc2oc(-c3ccc(N(C)C)nc3)cc2c1.
What is the InChIKey of CID 88546864?
The InChIKey is YQFRXEZDFUJWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O2/c1-23(2)20-9-6-15(14-22-20)19-13-16-12-17(7-8-18(16)25-19)24-11-5-3-4-10-21/h6-9,12-14H,3-5,10-11H2,1-2H3.
What are the key properties of CID 88546864?
CID 88546864 has a molecular weight of 334.23 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88546864 is sourced from PubChem (CID 88546864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).