3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate

C30H28BrO4P — CID 155388021

IUPAC3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28BrO4P/c1-24(32)35-29-21-12-11-20-28(29)30(33)34-22-13-23-36(31,25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27/h2-12,14-21H,13,22-23H2,1H3
InChIKeyAMEAYXNGQICBBC-UHFFFAOYSA-N
MW563.43 g/mol
LogP6.00
Rot. Bonds9

About 3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate

3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate (PubChem CID 155388021) has the molecular formula C30H28BrO4P and a molecular weight of 563.43 g/mol. Its IUPAC name is 3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate.

Molecular Properties

Compound Name3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate
PubChem CID155388021
Molecular FormulaC30H28BrO4P
Molecular Weight563.43 g/mol
Exact Mass562.09
IUPAC Name3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28BrO4P/c1-24(32)35-29-21-12-11-20-28(29)30(33)34-22-13-23-36(31,25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27/h2-12,14-21H,13,22-23H2,1H3
InChIKeyAMEAYXNGQICBBC-UHFFFAOYSA-N
XLogP6.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.43
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid
CID 124895090
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium
CID 140799841
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
[2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate
CID 163829030
ethyl 2-acetyloxybenzoate;pyridine
CID 174842838
[5-[bromo(triphenyl)-λ5-phosphanyl]-6-oxoheptyl] 2-hydroxybenzoate
CID 153409082
pentyl 2-(2-methylprop-2-enoyloxy)benzoate
CID 89120577
calcium;2-acetyloxybenzoate;urea
CID 23618458

Frequently Asked Questions

What is the IUPAC name of 3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate?
The IUPAC name of 3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate (CID 155388021) is 3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate.
What is the SMILES notation for 3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate?
The canonical SMILES for 3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate?
The InChIKey is AMEAYXNGQICBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrO4P/c1-24(32)35-29-21-12-11-20-28(29)30(33)34-22-13-23-36(31,25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27/h2-12,14-21H,13,22-23H2,1H3.
What are the key properties of 3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate?
3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate has a molecular weight of 563.43 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate is sourced from PubChem (CID 155388021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).