[9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate

C36H40BrO4P — CID 153409083

IUPAC[9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate
SMILESCC(=O)C(CCCCCCCCOC(=O)c1ccccc1O)P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H40BrO4P/c1-29(38)35(27-15-4-2-3-5-18-28-41-36(40)33-25-16-17-26-34(33)39)42(37,30-19-9-6-10-20-30,31-21-11-7-12-22-31)32-23-13-8-14-24-32/h6-14,16-17,19-26,35,39H,2-5,15,18,27-28H2,1H3
InChIKeyUJNYNJAMGQLFBP-UHFFFAOYSA-N
MW647.59 g/mol
LogP8.08
Rot. Bonds15

About [9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate

[9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate (PubChem CID 153409083) has the molecular formula C36H40BrO4P and a molecular weight of 647.59 g/mol. Its IUPAC name is [9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate
PubChem CID153409083
Molecular FormulaC36H40BrO4P
Molecular Weight647.59 g/mol
Exact Mass646.18
IUPAC Name[9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate
SMILESCC(=O)C(CCCCCCCCOC(=O)c1ccccc1O)P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H40BrO4P/c1-29(38)35(27-15-4-2-3-5-18-28-41-36(40)33-25-16-17-26-34(33)39)42(37,30-19-9-6-10-20-30,31-21-11-7-12-22-31)32-23-13-8-14-24-32/h6-14,16-17,19-26,35,39H,2-5,15,18,27-28H2,1H3
InChIKeyUJNYNJAMGQLFBP-UHFFFAOYSA-N
XLogP8.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.59
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate
CID 153409082
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
4,7-diaminoheptyl 2-hydroxybenzoate
CID 67177128

Frequently Asked Questions

What is the IUPAC name of [9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate?
The IUPAC name of [9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate (CID 153409083) is [9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate.
What is the SMILES notation for [9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate?
The canonical SMILES for [9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate is CC(=O)C(CCCCCCCCOC(=O)c1ccccc1O)P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate?
The InChIKey is UJNYNJAMGQLFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40BrO4P/c1-29(38)35(27-15-4-2-3-5-18-28-41-36(40)33-25-16-17-26-34(33)39)42(37,30-19-9-6-10-20-30,31-21-11-7-12-22-31)32-23-13-8-14-24-32/h6-14,16-17,19-26,35,39H,2-5,15,18,27-28H2,1H3.
What are the key properties of [9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate?
[9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate has a molecular weight of 647.59 g/mol, XLogP of 8.08, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate is sourced from PubChem (CID 153409083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).