2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid

C43H65F4O4P — CID 176592309

IUPAC2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid
SMILESCCCCCC1CCC(c2ccc(OCCCCCCCP(=O)(O)CCOc3ccc(C4CCC(CCCCC)CC4)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C43H65F4O4P/c1-3-5-10-14-32-16-20-34(21-17-32)36-24-26-38(42(46)40(36)44)50-28-12-8-7-9-13-30-52(48,49)31-29-51-39-27-25-37(41(45)43(39)47)35-22-18-33(19-23-35)15-11-6-4-2/h24-27,32-35H,3-23,28-31H2,1-2H3,(H,48,49)
InChIKeyMQBHCCWGWUKTKX-UHFFFAOYSA-N
MW752.95 g/mol
LogP13.63
Rot. Bonds23

About 2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid

2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid (PubChem CID 176592309) has the molecular formula C43H65F4O4P and a molecular weight of 752.95 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid
PubChem CID176592309
Molecular FormulaC43H65F4O4P
Molecular Weight752.95 g/mol
Exact Mass752.46
IUPAC Name2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid
SMILESCCCCCC1CCC(c2ccc(OCCCCCCCP(=O)(O)CCOc3ccc(C4CCC(CCCCC)CC4)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C43H65F4O4P/c1-3-5-10-14-32-16-20-34(21-17-32)36-24-26-38(42(46)40(36)44)50-28-12-8-7-9-13-30-52(48,49)31-29-51-39-27-25-37(41(45)43(39)47)35-22-18-33(19-23-35)15-11-6-4-2/h24-27,32-35H,3-23,28-31H2,1-2H3,(H,48,49)
InChIKeyMQBHCCWGWUKTKX-UHFFFAOYSA-N
XLogP13.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.95
LogP ≤ 513.63
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

bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid
CID 176592292
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 2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid?
The IUPAC name of 2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid (CID 176592309) is 2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid.
What is the SMILES notation for 2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid?
The canonical SMILES for 2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid is CCCCCC1CCC(c2ccc(OCCCCCCCP(=O)(O)CCOc3ccc(C4CCC(CCCCC)CC4)c(F)c3F)c(F)c2F)CC1.
What is the InChIKey of 2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid?
The InChIKey is MQBHCCWGWUKTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65F4O4P/c1-3-5-10-14-32-16-20-34(21-17-32)36-24-26-38(42(46)40(36)44)50-28-12-8-7-9-13-30-52(48,49)31-29-51-39-27-25-37(41(45)43(39)47)35-22-18-33(19-23-35)15-11-6-4-2/h24-27,32-35H,3-23,28-31H2,1-2H3,(H,48,49).
What are the key properties of 2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid?
2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid has a molecular weight of 752.95 g/mol, XLogP of 13.63, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid is sourced from PubChem (CID 176592309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).