bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid

C50H79F4O4P — CID 176592292

IUPACbis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid
SMILESCCCCCC1CCC(c2ccc(OCCCCCCCCP(=O)(O)CCCCCCCCOc3ccc(C4CCC(CCCCC)CC4)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C50H79F4O4P/c1-3-5-15-21-39-23-27-41(28-24-39)43-31-33-45(49(53)47(43)51)57-35-17-11-7-9-13-19-37-59(55,56)38-20-14-10-8-12-18-36-58-46-34-32-44(48(52)50(46)54)42-29-25-40(26-30-42)22-16-6-4-2/h31-34,39-42H,3-30,35-38H2,1-2H3,(H,55,56)
InChIKeyRMBZJIJQCVLVMU-UHFFFAOYSA-N
MW851.14 g/mol
LogP16.36
Rot. Bonds30

About bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid

bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid (PubChem CID 176592292) has the molecular formula C50H79F4O4P and a molecular weight of 851.14 g/mol. Its IUPAC name is bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid.

Molecular Properties

Compound Namebis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid
PubChem CID176592292
Molecular FormulaC50H79F4O4P
Molecular Weight851.14 g/mol
Exact Mass850.57
IUPAC Namebis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid
SMILESCCCCCC1CCC(c2ccc(OCCCCCCCCP(=O)(O)CCCCCCCCOc3ccc(C4CCC(CCCCC)CC4)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C50H79F4O4P/c1-3-5-15-21-39-23-27-41(28-24-39)43-31-33-45(49(53)47(43)51)57-35-17-11-7-9-13-19-37-59(55,56)38-20-14-10-8-12-18-36-58-46-34-32-44(48(52)50(46)54)42-29-25-40(26-30-42)22-16-6-4-2/h31-34,39-42H,3-30,35-38H2,1-2H3,(H,55,56)
InChIKeyRMBZJIJQCVLVMU-UHFFFAOYSA-N
XLogP16.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.14
LogP ≤ 516.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid
CID 176592309
4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid
CID 139572875
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
4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid
CID 171500846
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699
bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium
CID 175093052
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211

Frequently Asked Questions

What is the IUPAC name of bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid?
The IUPAC name of bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid (CID 176592292) is bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid.
What is the SMILES notation for bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid?
The canonical SMILES for bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid is CCCCCC1CCC(c2ccc(OCCCCCCCCP(=O)(O)CCCCCCCCOc3ccc(C4CCC(CCCCC)CC4)c(F)c3F)c(F)c2F)CC1.
What is the InChIKey of bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid?
The InChIKey is RMBZJIJQCVLVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H79F4O4P/c1-3-5-15-21-39-23-27-41(28-24-39)43-31-33-45(49(53)47(43)51)57-35-17-11-7-9-13-19-37-59(55,56)38-20-14-10-8-12-18-36-58-46-34-32-44(48(52)50(46)54)42-29-25-40(26-30-42)22-16-6-4-2/h31-34,39-42H,3-30,35-38H2,1-2H3,(H,55,56).
What are the key properties of bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid?
bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid has a molecular weight of 851.14 g/mol, XLogP of 16.36, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid is sourced from PubChem (CID 176592292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).