[3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate

C47H60NO4P — CID 139630303

IUPAC[3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(CCCN1C(=O)c2ccccc2C1=O)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H60NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-37-45(49)52-53(40-29-19-16-20-30-40,41-31-21-17-22-32-41,42-33-23-18-24-34-42)39-28-38-48-46(50)43-35-26-27-36-44(43)47(48)51/h16-24,26-27,29-36H,2-15,25,28,37-39H2,1H3
InChIKeyBYEPGUXYMXYMJM-UHFFFAOYSA-N
MW733.97 g/mol
LogP10.92
Rot. Bonds24

About [3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate

[3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate (PubChem CID 139630303) has the molecular formula C47H60NO4P and a molecular weight of 733.97 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate
PubChem CID139630303
Molecular FormulaC47H60NO4P
Molecular Weight733.97 g/mol
Exact Mass733.43
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(CCCN1C(=O)c2ccccc2C1=O)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H60NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-37-45(49)52-53(40-29-19-16-20-30-40,41-31-21-17-22-32-41,42-33-23-18-24-34-42)39-28-38-48-46(50)43-35-26-27-36-44(43)47(48)51/h16-24,26-27,29-36H,2-15,25,28,37-39H2,1H3
InChIKeyBYEPGUXYMXYMJM-UHFFFAOYSA-N
XLogP10.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.97
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate 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

ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
2-[8-[bromo(triphenyl)-λ5-phosphanyl]octyl]isoindole-1,3-dione
CID 142458602
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 10829605
(1,3-dioxoisoindol-2-yl) octaneperoxoate
CID 123775241
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
bis[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]-oxophosphanium
CID 67892806
8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid
CID 19828637
2-[2-(dioctylamino)ethyl]isoindole-1,3-dione
CID 170273237

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate (CID 139630303) is [3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OP(CCCN1C(=O)c2ccccc2C1=O)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate?
The InChIKey is BYEPGUXYMXYMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-37-45(49)52-53(40-29-19-16-20-30-40,41-31-21-17-22-32-41,42-33-23-18-24-34-42)39-28-38-48-46(50)43-35-26-27-36-44(43)47(48)51/h16-24,26-27,29-36H,2-15,25,28,37-39H2,1H3.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate?
[3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate has a molecular weight of 733.97 g/mol, XLogP of 10.92, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate is sourced from PubChem (CID 139630303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).