bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium

C40H58F4O5P+ — CID 175093052

IUPACbis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium
SMILESCCCCCC1CCC(c2ccc(OCCCO[P+](=O)OCCCOc3ccc(C4CCC(CCCCC)CC4)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C40H58F4O5P/c1-3-5-7-11-29-13-17-31(18-14-29)33-21-23-35(39(43)37(33)41)46-25-9-27-48-50(45)49-28-10-26-47-36-24-22-34(38(42)40(36)44)32-19-15-30(16-20-32)12-8-6-4-2/h21-24,29-32H,3-20,25-28H2,1-2H3/q+1
InChIKeyBFWWHTWRCRHEBP-UHFFFAOYSA-N
MW725.86 g/mol
LogP12.88
Rot. Bonds22

About bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium

bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium (PubChem CID 175093052) has the molecular formula C40H58F4O5P+ and a molecular weight of 725.86 g/mol. Its IUPAC name is bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium
PubChem CID175093052
Molecular FormulaC40H58F4O5P+
Molecular Weight725.86 g/mol
Exact Mass725.40
IUPAC Namebis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium
SMILESCCCCCC1CCC(c2ccc(OCCCO[P+](=O)OCCCOc3ccc(C4CCC(CCCCC)CC4)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C40H58F4O5P/c1-3-5-7-11-29-13-17-31(18-14-29)33-21-23-35(39(43)37(33)41)46-25-9-27-48-50(45)49-28-10-26-47-36-24-22-34(38(42)40(36)44)32-19-15-30(16-20-32)12-8-6-4-2/h21-24,29-32H,3-20,25-28H2,1-2H3/q+1
InChIKeyBFWWHTWRCRHEBP-UHFFFAOYSA-N
XLogP12.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.86
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid
CID 176592292
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
1-(2,2-difluoroethoxy)-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 162516345

Frequently Asked Questions

What is the IUPAC name of bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium?
The IUPAC name of bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium (CID 175093052) is bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium.
What is the SMILES notation for bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium?
The canonical SMILES for bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium is CCCCCC1CCC(c2ccc(OCCCO[P+](=O)OCCCOc3ccc(C4CCC(CCCCC)CC4)c(F)c3F)c(F)c2F)CC1.
What is the InChIKey of bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium?
The InChIKey is BFWWHTWRCRHEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58F4O5P/c1-3-5-7-11-29-13-17-31(18-14-29)33-21-23-35(39(43)37(33)41)46-25-9-27-48-50(45)49-28-10-26-47-36-24-22-34(38(42)40(36)44)32-19-15-30(16-20-32)12-8-6-4-2/h21-24,29-32H,3-20,25-28H2,1-2H3/q+1.
What are the key properties of bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium?
bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium has a molecular weight of 725.86 g/mol, XLogP of 12.88, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium is sourced from PubChem (CID 175093052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).