CID 162406788

C23H37BBrO2P — CID 162406788

IUPAC—
SMILESCCCC[P+]([B-]C(/C=C/c1ccc(Br)cc1)C(=O)OC)(CCCC)CCCC
InChIInChI=1S/C23H37BBrO2P/c1-5-8-17-28(18-9-6-2,19-10-7-3)24-22(23(26)27-4)16-13-20-11-14-21(25)15-12-20/h11-16,22H,5-10,17-19H2,1-4H3/b16-13+
InChIKeyOVUAOKVWARICHB-DTQAZKPQSA-N
MW467.24 g/mol
LogP7.46
Rot. Bonds14

About CID 162406788

CID 162406788 (PubChem CID 162406788) has the molecular formula C23H37BBrO2P and a molecular weight of 467.24 g/mol.

Molecular Properties

Compound NameCID 162406788
PubChem CID162406788
Molecular FormulaC23H37BBrO2P
Molecular Weight467.24 g/mol
Exact Mass466.18
IUPAC Name—
SMILESCCCC[P+]([B-]C(/C=C/c1ccc(Br)cc1)C(=O)OC)(CCCC)CCCC
InChIInChI=1S/C23H37BBrO2P/c1-5-8-17-28(18-9-6-2,19-10-7-3)24-22(23(26)27-4)16-13-20-11-14-21(25)15-12-20/h11-16,22H,5-10,17-19H2,1-4H3/b16-13+
InChIKeyOVUAOKVWARICHB-DTQAZKPQSA-N
XLogP7.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.24
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate
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methyl 2-(3-phenylprop-2-enoylamino)hexanoate
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Frequently Asked Questions

What is the IUPAC name of CID 162406788?
The IUPAC name of CID 162406788 (CID 162406788) is not available.
What is the SMILES notation for CID 162406788?
The canonical SMILES for CID 162406788 is CCCC[P+]([B-]C(/C=C/c1ccc(Br)cc1)C(=O)OC)(CCCC)CCCC.
What is the InChIKey of CID 162406788?
The InChIKey is OVUAOKVWARICHB-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H37BBrO2P/c1-5-8-17-28(18-9-6-2,19-10-7-3)24-22(23(26)27-4)16-13-20-11-14-21(25)15-12-20/h11-16,22H,5-10,17-19H2,1-4H3/b16-13+.
What are the key properties of CID 162406788?
CID 162406788 has a molecular weight of 467.24 g/mol, XLogP of 7.46, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162406788 is sourced from PubChem (CID 162406788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).