4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid

C27H43F2O4P — CID 139572875

IUPAC4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid
SMILESCCCCCC1CCC(C2CCC(c3ccc(OCCCCP(=O)(O)O)c(F)c3F)CC2)CC1
InChIInChI=1S/C27H43F2O4P/c1-2-3-4-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-17-25(27(29)26(24)28)33-18-5-6-19-34(30,31)32/h16-17,20-23H,2-15,18-19H2,1H3,(H2,30,31,32)
InChIKeyILMRQDGBHMYYOJ-UHFFFAOYSA-N
MW500.61 g/mol
LogP7.96
Rot. Bonds12

About 4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid

4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid (PubChem CID 139572875) has the molecular formula C27H43F2O4P and a molecular weight of 500.61 g/mol. Its IUPAC name is 4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid.

Molecular Properties

Compound Name4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid
PubChem CID139572875
Molecular FormulaC27H43F2O4P
Molecular Weight500.61 g/mol
Exact Mass500.29
IUPAC Name4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid
SMILESCCCCCC1CCC(C2CCC(c3ccc(OCCCCP(=O)(O)O)c(F)c3F)CC2)CC1
InChIInChI=1S/C27H43F2O4P/c1-2-3-4-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-17-25(27(29)26(24)28)33-18-5-6-19-34(30,31)32/h16-17,20-23H,2-15,18-19H2,1H3,(H2,30,31,32)
InChIKeyILMRQDGBHMYYOJ-UHFFFAOYSA-N
XLogP7.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 57.96
H-Bond Donors ≤ 52
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

bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid
CID 176592292
2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid
CID 176592309
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
4-[4-(4-butylcyclohexyl)-2,3-difluorophenoxy]butyl-N-hydroxyphosphonamidic acid
CID 171500846
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium
CID 175093052
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid?
The IUPAC name of 4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid (CID 139572875) is 4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid.
What is the SMILES notation for 4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid?
The canonical SMILES for 4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid is CCCCCC1CCC(C2CCC(c3ccc(OCCCCP(=O)(O)O)c(F)c3F)CC2)CC1.
What is the InChIKey of 4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid?
The InChIKey is ILMRQDGBHMYYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43F2O4P/c1-2-3-4-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-17-25(27(29)26(24)28)33-18-5-6-19-34(30,31)32/h16-17,20-23H,2-15,18-19H2,1H3,(H2,30,31,32).
What are the key properties of 4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid?
4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid has a molecular weight of 500.61 g/mol, XLogP of 7.96, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]butylphosphonic acid is sourced from PubChem (CID 139572875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).