CID 89283594

C21H26BClN2O3 — CID 89283594

IUPAC—
SMILES[B]c1cc(Cl)cc2c1c(NC(=O)CC1CCCCCC1)cn2CC1(O)COC1
InChIInChI=1S/C21H26BClN2O3/c22-16-8-15(23)9-18-20(16)17(10-25(18)11-21(27)12-28-13-21)24-19(26)7-14-5-3-1-2-4-6-14/h8-10,14,27H,1-7,11-13H2,(H,24,26)
InChIKeyVCOBGXVFIUUXEC-UHFFFAOYSA-N
MW400.72 g/mol
LogP3.15
Rot. Bonds5

About CID 89283594

CID 89283594 (PubChem CID 89283594) has the molecular formula C21H26BClN2O3 and a molecular weight of 400.72 g/mol.

Molecular Properties

Compound NameCID 89283594
PubChem CID89283594
Molecular FormulaC21H26BClN2O3
Molecular Weight400.72 g/mol
Exact Mass400.17
IUPAC Name—
SMILES[B]c1cc(Cl)cc2c1c(NC(=O)CC1CCCCCC1)cn2CC1(O)COC1
InChIInChI=1S/C21H26BClN2O3/c22-16-8-15(23)9-18-20(16)17(10-25(18)11-21(27)12-28-13-21)24-19(26)7-14-5-3-1-2-4-6-14/h8-10,14,27H,1-7,11-13H2,(H,24,26)
InChIKeyVCOBGXVFIUUXEC-UHFFFAOYSA-N
XLogP3.15
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.72
LogP ≤ 53.15
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 89283594?
The IUPAC name of CID 89283594 (CID 89283594) is not available.
What is the SMILES notation for CID 89283594?
The canonical SMILES for CID 89283594 is [B]c1cc(Cl)cc2c1c(NC(=O)CC1CCCCCC1)cn2CC1(O)COC1.
What is the InChIKey of CID 89283594?
The InChIKey is VCOBGXVFIUUXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BClN2O3/c22-16-8-15(23)9-18-20(16)17(10-25(18)11-21(27)12-28-13-21)24-19(26)7-14-5-3-1-2-4-6-14/h8-10,14,27H,1-7,11-13H2,(H,24,26).
What are the key properties of CID 89283594?
CID 89283594 has a molecular weight of 400.72 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89283594 is sourced from PubChem (CID 89283594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).