CID 87728429

C24H26AsNO3 — CID 87728429

IUPAC—
SMILESC=CCc1ccc(C(C)([As])C(=O)O)c(-c2ccc(C(=O)CCN)c(CC=C)c2)c1
InChIInChI=1S/C24H26AsNO3/c1-4-6-16-8-11-21(24(3,25)23(28)29)20(14-16)18-9-10-19(22(27)12-13-26)17(15-18)7-5-2/h4-5,8-11,14-15H,1-2,6-7,12-13,26H2,3H3,(H,28,29)
InChIKeyUWFPEWVKWFGIRT-UHFFFAOYSA-N
MW451.40 g/mol
LogP3.81
Rot. Bonds10

About CID 87728429

CID 87728429 (PubChem CID 87728429) has the molecular formula C24H26AsNO3 and a molecular weight of 451.40 g/mol.

Molecular Properties

Compound NameCID 87728429
PubChem CID87728429
Molecular FormulaC24H26AsNO3
Molecular Weight451.40 g/mol
Exact Mass451.11
IUPAC Name—
SMILESC=CCc1ccc(C(C)([As])C(=O)O)c(-c2ccc(C(=O)CCN)c(CC=C)c2)c1
InChIInChI=1S/C24H26AsNO3/c1-4-6-16-8-11-21(24(3,25)23(28)29)20(14-16)18-9-10-19(22(27)12-13-26)17(15-18)7-5-2/h4-5,8-11,14-15H,1-2,6-7,12-13,26H2,3H3,(H,28,29)
InChIKeyUWFPEWVKWFGIRT-UHFFFAOYSA-N
XLogP3.81
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87728429?
The IUPAC name of CID 87728429 (CID 87728429) is not available.
What is the SMILES notation for CID 87728429?
The canonical SMILES for CID 87728429 is C=CCc1ccc(C(C)([As])C(=O)O)c(-c2ccc(C(=O)CCN)c(CC=C)c2)c1.
What is the InChIKey of CID 87728429?
The InChIKey is UWFPEWVKWFGIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26AsNO3/c1-4-6-16-8-11-21(24(3,25)23(28)29)20(14-16)18-9-10-19(22(27)12-13-26)17(15-18)7-5-2/h4-5,8-11,14-15H,1-2,6-7,12-13,26H2,3H3,(H,28,29).
What are the key properties of CID 87728429?
CID 87728429 has a molecular weight of 451.40 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87728429 is sourced from PubChem (CID 87728429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).