[5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate

C32H32BrO4P — CID 153409082

IUPAC[5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate
SMILESCC(=O)C(CCCCOC(=O)c1ccccc1O)P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H32BrO4P/c1-25(34)31(23-13-14-24-37-32(36)29-21-11-12-22-30(29)35)38(33,26-15-5-2-6-16-26,27-17-7-3-8-18-27)28-19-9-4-10-20-28/h2-12,15-22,31,35H,13-14,23-24H2,1H3
InChIKeyFWDBBTNVISKVTK-UHFFFAOYSA-N
MW591.48 g/mol
LogP6.52
Rot. Bonds11

About [5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate

[5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate (PubChem CID 153409082) has the molecular formula C32H32BrO4P and a molecular weight of 591.48 g/mol. Its IUPAC name is [5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate
PubChem CID153409082
Molecular FormulaC32H32BrO4P
Molecular Weight591.48 g/mol
Exact Mass590.12
IUPAC Name[5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate
SMILESCC(=O)C(CCCCOC(=O)c1ccccc1O)P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H32BrO4P/c1-25(34)31(23-13-14-24-37-32(36)29-21-11-12-22-30(29)35)38(33,26-15-5-2-6-16-26,27-17-7-3-8-18-27)28-19-9-4-10-20-28/h2-12,15-22,31,35H,13-14,23-24H2,1H3
InChIKeyFWDBBTNVISKVTK-UHFFFAOYSA-N
XLogP6.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.48
LogP ≤ 56.52
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'}

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Related Compounds

[9-[bromo(triphenyl)-λ5-phosphanyl]-10-oxoundecyl] 2-hydroxybenzoate
CID 153409083
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
icosyl 2-hydroxybenzoate
CID 19044963
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846
3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate
CID 155388021
4-methyldec-3-en-5-ol;pentyl 2-hydroxybenzoate
CID 70269457

Frequently Asked Questions

What is the IUPAC name of [5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate?
The IUPAC name of [5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate (CID 153409082) is [5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate.
What is the SMILES notation for [5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate?
The canonical SMILES for [5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate is CC(=O)C(CCCCOC(=O)c1ccccc1O)P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate?
The InChIKey is FWDBBTNVISKVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrO4P/c1-25(34)31(23-13-14-24-37-32(36)29-21-11-12-22-30(29)35)38(33,26-15-5-2-6-16-26,27-17-7-3-8-18-27)28-19-9-4-10-20-28/h2-12,15-22,31,35H,13-14,23-24H2,1H3.
What are the key properties of [5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate?
[5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate has a molecular weight of 591.48 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate is sourced from PubChem (CID 153409082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).