CID 71397653

C21H28AsO — CID 71397653

IUPAC—
SMILESCCCCCCCC[As]1(C)c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H28AsO/c1-3-4-5-6-7-12-17-22(2)18-13-8-10-15-20(18)23-21-16-11-9-14-19(21)22/h8-11,13-16H,3-7,12,17H2,1-2H3
InChIKeyDCJSTRNMOWZVGL-UHFFFAOYSA-N
MW371.38 g/mol
LogP5.35
Rot. Bonds7

About CID 71397653

CID 71397653 (PubChem CID 71397653) has the molecular formula C21H28AsO and a molecular weight of 371.38 g/mol.

Molecular Properties

Compound NameCID 71397653
PubChem CID71397653
Molecular FormulaC21H28AsO
Molecular Weight371.38 g/mol
Exact Mass371.14
IUPAC Name—
SMILESCCCCCCCC[As]1(C)c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H28AsO/c1-3-4-5-6-7-12-17-22(2)18-13-8-10-15-20(18)23-21-16-11-9-14-19(21)22/h8-11,13-16H,3-7,12,17H2,1-2H3
InChIKeyDCJSTRNMOWZVGL-UHFFFAOYSA-N
XLogP5.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.38
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 71397653?
The IUPAC name of CID 71397653 (CID 71397653) is not available.
What is the SMILES notation for CID 71397653?
The canonical SMILES for CID 71397653 is CCCCCCCC[As]1(C)c2ccccc2Oc2ccccc21.
What is the InChIKey of CID 71397653?
The InChIKey is DCJSTRNMOWZVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28AsO/c1-3-4-5-6-7-12-17-22(2)18-13-8-10-15-20(18)23-21-16-11-9-14-19(21)22/h8-11,13-16H,3-7,12,17H2,1-2H3.
What are the key properties of CID 71397653?
CID 71397653 has a molecular weight of 371.38 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71397653 is sourced from PubChem (CID 71397653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).