methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate

C25H26BrO2P — CID 76714897

IUPACmethyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate
SMILESCOC(=O)C=CCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26BrO2P/c1-28-25(27)20-12-5-13-21-29(26,22-14-6-2-7-15-22,23-16-8-3-9-17-23)24-18-10-4-11-19-24/h2-4,6-12,14-20H,5,13,21H2,1H3
InChIKeyMAPZJOHMFRVVLN-UHFFFAOYSA-N
MW469.36 g/mol
LogP5.34
Rot. Bonds8

About methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate

methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate (PubChem CID 76714897) has the molecular formula C25H26BrO2P and a molecular weight of 469.36 g/mol. Its IUPAC name is methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate.

Molecular Properties

Compound Namemethyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate
PubChem CID76714897
Molecular FormulaC25H26BrO2P
Molecular Weight469.36 g/mol
Exact Mass468.09
IUPAC Namemethyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate
SMILESCOC(=O)C=CCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26BrO2P/c1-28-25(27)20-12-5-13-21-29(26,22-14-6-2-7-15-22,23-16-8-3-9-17-23)24-18-10-4-11-19-24/h2-4,6-12,14-20H,5,13,21H2,1H3
InChIKeyMAPZJOHMFRVVLN-UHFFFAOYSA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate 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 7-(phenylmethoxycarbonylamino)hept-2-enoate
CID 167312497
methyl (2Z,6E)-10-phenylmethoxydeca-2,6-dienoate
CID 10827220
methyl (E)-5-phenylsulfanylpent-2-enoate
CID 15864765
bromo-(4-methylpent-3-enyl)-triphenyl-lambda5-phosphane
CID 14336617
bromo-[(E)-hex-3-enyl]-triphenyl-lambda5-phosphane
CID 13026386
methyl (E)-5-(benzylamino)pent-2-enoate
CID 11085308
20-[bromo(triphenyl)-λ5-phosphanyl]icosanoic acid
CID 174180824
methyl (E)-hept-2-enoate
CID 5368087
methyl 5-[benzyl(methyl)amino]pent-2-enoate
CID 59035143
methyl (Z)-6-chlorohex-2-enoate
CID 12741273
methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate
CID 102318627
bromo-decyl-triphenyl-lambda5-phosphane
CID 13370783

Frequently Asked Questions

What is the IUPAC name of methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate?
The IUPAC name of methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate (CID 76714897) is methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate.
What is the SMILES notation for methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate?
The canonical SMILES for methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate is COC(=O)C=CCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate?
The InChIKey is MAPZJOHMFRVVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrO2P/c1-28-25(27)20-12-5-13-21-29(26,22-14-6-2-7-15-22,23-16-8-3-9-17-23)24-18-10-4-11-19-24/h2-4,6-12,14-20H,5,13,21H2,1H3.
What are the key properties of methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate?
methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate has a molecular weight of 469.36 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate is sourced from PubChem (CID 76714897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).