[3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium

C29H27FO3P+ — CID 130412943

IUPAC[3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium
SMILESCOC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2cccc(OCCF)c2)cc1
InChIInChI=1S/C29H27FO3P/c1-32-29(31)24-17-15-23(16-18-24)22-34(26-10-4-2-5-11-26,27-12-6-3-7-13-27)28-14-8-9-25(21-28)33-20-19-30/h2-18,21H,19-20,22H2,1H3/q+1
InChIKeyDJGSOFNLHRMJEH-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.32
Rot. Bonds9

About [3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium

[3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium (PubChem CID 130412943) has the molecular formula C29H27FO3P+ and a molecular weight of 473.50 g/mol. Its IUPAC name is [3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium.

Molecular Properties

Compound Name[3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium
PubChem CID130412943
Molecular FormulaC29H27FO3P+
Molecular Weight473.50 g/mol
Exact Mass473.17
IUPAC Name[3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium
SMILESCOC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2cccc(OCCF)c2)cc1
InChIInChI=1S/C29H27FO3P/c1-32-29(31)24-17-15-23(16-18-24)22-34(26-10-4-2-5-11-26,27-12-6-3-7-13-27)28-14-8-9-25(21-28)33-20-19-30/h2-18,21H,19-20,22H2,1H3/q+1
InChIKeyDJGSOFNLHRMJEH-UHFFFAOYSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate
CID 139074272
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium
CID 22376767
(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium
CID 4073110
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559
methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate
CID 144638944
[2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium
CID 56935297
4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308189
(4-butoxyphenyl)methyl-triphenylphosphanium acetate
CID 87191199
methyl 4-[2-[3-[(2-phenylhydrazinyl)methyl]phenoxy]ethoxy]benzoate
CID 169386933
2-amino-3-[3-(2-fluoroethoxy)phenyl]propanoic acid
CID 144937795
(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide
CID 165028845

Frequently Asked Questions

What is the IUPAC name of [3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium?
The IUPAC name of [3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium (CID 130412943) is [3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium.
What is the SMILES notation for [3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium?
The canonical SMILES for [3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium is COC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2cccc(OCCF)c2)cc1.
What is the InChIKey of [3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium?
The InChIKey is DJGSOFNLHRMJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FO3P/c1-32-29(31)24-17-15-23(16-18-24)22-34(26-10-4-2-5-11-26,27-12-6-3-7-13-27)28-14-8-9-25(21-28)33-20-19-30/h2-18,21H,19-20,22H2,1H3/q+1.
What are the key properties of [3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium?
[3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium has a molecular weight of 473.50 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium is sourced from PubChem (CID 130412943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).