3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium

C42H39FO2P+ — CID 19375856

IUPAC3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium
SMILESCCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H39FO2P/c1-2-34-30-40(35-24-26-36(43)27-25-35)42(45-32-33-16-7-3-8-17-33)31-41(34)44-28-15-29-46(37-18-9-4-10-19-37,38-20-11-5-12-21-38)39-22-13-6-14-23-39/h3-14,16-27,30-31H,2,15,28-29,32H2,1H3/q+1
InChIKeyKUIKKRFHOKMFTB-UHFFFAOYSA-N
MW625.74 g/mol
LogP9.40
Rot. Bonds13

About 3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium

3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium (PubChem CID 19375856) has the molecular formula C42H39FO2P+ and a molecular weight of 625.74 g/mol. Its IUPAC name is 3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium.

Molecular Properties

Compound Name3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium
PubChem CID19375856
Molecular FormulaC42H39FO2P+
Molecular Weight625.74 g/mol
Exact Mass625.27
IUPAC Name3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium
SMILESCCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H39FO2P/c1-2-34-30-40(35-24-26-36(43)27-25-35)42(45-32-33-16-7-3-8-17-33)31-41(34)44-28-15-29-46(37-18-9-4-10-19-37,38-20-11-5-12-21-38)39-22-13-6-14-23-39/h3-14,16-27,30-31H,2,15,28-29,32H2,1H3/q+1
InChIKeyKUIKKRFHOKMFTB-UHFFFAOYSA-N
XLogP9.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.74
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole
CID 10840451
2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid
CID 18754183
methyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate
CID 139620321
7-[2-ethyl-4-(4-methylphenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile
CID 10671469
ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate
CID 11802820
4-ethyl-5-[5-(4-fluorophenyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 91025622
sodium;1-(3-chloropropoxy)-2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxybenzene;2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-(3-hydroxy-2-propylphenoxy)benzoate
CID 159684297
7-[2-ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile
CID 10529679
2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 54539327
[5-[3-[2-(1,3-dioxolan-2-yl)phenoxy]propoxy]-4-ethyl-2-(4-fluorophenyl)phenyl] acetate
CID 19375751
3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanamide
CID 140974164
6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 70011940

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium?
The IUPAC name of 3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium (CID 19375856) is 3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium.
What is the SMILES notation for 3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium?
The canonical SMILES for 3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium is CCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium?
The InChIKey is KUIKKRFHOKMFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39FO2P/c1-2-34-30-40(35-24-26-36(43)27-25-35)42(45-32-33-16-7-3-8-17-33)31-41(34)44-28-15-29-46(37-18-9-4-10-19-37,38-20-11-5-12-21-38)39-22-13-6-14-23-39/h3-14,16-27,30-31H,2,15,28-29,32H2,1H3/q+1.
What are the key properties of 3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium?
3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium has a molecular weight of 625.74 g/mol, XLogP of 9.40, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium is sourced from PubChem (CID 19375856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).