18-(4-iodophenyl)octadecoxy-methylphosphinate

C25H43IO3P- — CID 58185125

IUPAC18-(4-iodophenyl)octadecoxy-methylphosphinate
SMILESCP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc(I)cc1
InChIInChI=1S/C25H44IO3P/c1-30(27,28)29-23-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24-19-21-25(26)22-20-24/h19-22H,2-18,23H2,1H3,(H,27,28)/p-1
InChIKeyYISJCPSJSMYDHS-UHFFFAOYSA-M
MW549.49 g/mol
LogP8.28
Rot. Bonds20

About 18-(4-iodophenyl)octadecoxy-methylphosphinate

18-(4-iodophenyl)octadecoxy-methylphosphinate (PubChem CID 58185125) has the molecular formula C25H43IO3P- and a molecular weight of 549.49 g/mol. Its IUPAC name is 18-(4-iodophenyl)octadecoxy-methylphosphinate.

Molecular Properties

Compound Name18-(4-iodophenyl)octadecoxy-methylphosphinate
PubChem CID58185125
Molecular FormulaC25H43IO3P-
Molecular Weight549.49 g/mol
Exact Mass549.20
IUPAC Name18-(4-iodophenyl)octadecoxy-methylphosphinate
SMILESCP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc(I)cc1
InChIInChI=1S/C25H44IO3P/c1-30(27,28)29-23-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24-19-21-25(26)22-20-24/h19-22H,2-18,23H2,1H3,(H,27,28)/p-1
InChIKeyYISJCPSJSMYDHS-UHFFFAOYSA-M
XLogP8.28
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.49
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 3-[18-(4-iodophenyl)octadecoxy]propyl phosphate;methane
CID 159650961
2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18471596
1-iodo-4-[4-[4-(4-iodophenyl)butoxy]butyl]benzene
CID 141318682
4-(4-iodophenyl)butyl acetate
CID 67358099
1-iodo-4-octadecylbenzene
CID 141122271
18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11570943
disodium;18-phenyloctadecoxy phosphate
CID 175401662
18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 159797064
methyl(9-propan-2-yloxynonoxy)phosphinate
CID 140649325
12-phenyldodecyl dihydrogen phosphate
CID 70388670
1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
CID 24799167
1-decyl-4-iodobenzene tetrafluoroborate
CID 174595981

Frequently Asked Questions

What is the IUPAC name of 18-(4-iodophenyl)octadecoxy-methylphosphinate?
The IUPAC name of 18-(4-iodophenyl)octadecoxy-methylphosphinate (CID 58185125) is 18-(4-iodophenyl)octadecoxy-methylphosphinate.
What is the SMILES notation for 18-(4-iodophenyl)octadecoxy-methylphosphinate?
The canonical SMILES for 18-(4-iodophenyl)octadecoxy-methylphosphinate is CP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc(I)cc1.
What is the InChIKey of 18-(4-iodophenyl)octadecoxy-methylphosphinate?
The InChIKey is YISJCPSJSMYDHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H44IO3P/c1-30(27,28)29-23-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24-19-21-25(26)22-20-24/h19-22H,2-18,23H2,1H3,(H,27,28)/p-1.
What are the key properties of 18-(4-iodophenyl)octadecoxy-methylphosphinate?
18-(4-iodophenyl)octadecoxy-methylphosphinate has a molecular weight of 549.49 g/mol, XLogP of 8.28, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-iodophenyl)octadecoxy-methylphosphinate is sourced from PubChem (CID 58185125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).