methyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate

C23H24BrO2P — CID 14603913

IUPACmethyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate
SMILESCOC(=O)CCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24BrO2P/c1-26-23(25)18-11-19-27(24,20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22/h2-10,12-17H,11,18-19H2,1H3
InChIKeyGCMXNULHDPDFBP-UHFFFAOYSA-N
MW443.32 g/mol
LogP4.78
Rot. Bonds7

About methyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate

methyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate (PubChem CID 14603913) has the molecular formula C23H24BrO2P and a molecular weight of 443.32 g/mol. Its IUPAC name is methyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate
PubChem CID14603913
Molecular FormulaC23H24BrO2P
Molecular Weight443.32 g/mol
Exact Mass442.07
IUPAC Namemethyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate
SMILESCOC(=O)CCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24BrO2P/c1-26-23(25)18-11-19-27(24,20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22/h2-10,12-17H,11,18-19H2,1H3
InChIKeyGCMXNULHDPDFBP-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate 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

methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate
CID 76714897
20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid
CID 174180824
methyl 5,5-diphenylpentanoate
CID 10923549
methyl 4-[methoxy(phenyl)phosphanyl]butanoate
CID 144620027
3-[bromo(triphenyl)-λ5-phosphanyl]propan-1-amine
CID 140662780
methyl 2-[hydroxy(triphenyl)-λ5-phosphanyl]acetate
CID 140553045
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate
CID 134094247
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300

Frequently Asked Questions

What is the IUPAC name of methyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate?
The IUPAC name of methyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate (CID 14603913) is methyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate.
What is the SMILES notation for methyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate?
The canonical SMILES for methyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate is COC(=O)CCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate?
The InChIKey is GCMXNULHDPDFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrO2P/c1-26-23(25)18-11-19-27(24,20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22/h2-10,12-17H,11,18-19H2,1H3.
What are the key properties of methyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate?
methyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate has a molecular weight of 443.32 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate is sourced from PubChem (CID 14603913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).