11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid

C43H65O4P — CID 155794540

IUPAC11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCC)cc3)c(OCCCCCCCCCCCP(=O)(O)O)c2)cc1
InChIInChI=1S/C43H65O4P/c1-3-5-7-14-18-22-37-24-28-39(29-25-37)41-32-33-42(40-30-26-38(27-31-40)23-19-15-8-6-4-2)43(36-41)47-34-20-16-12-10-9-11-13-17-21-35-48(44,45)46/h24-33,36H,3-23,34-35H2,1-2H3,(H2,44,45,46)
InChIKeyMMRFOKPMXQGBRF-UHFFFAOYSA-N
MW676.96 g/mol
LogP13.11
Rot. Bonds27

About 11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid

11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid (PubChem CID 155794540) has the molecular formula C43H65O4P and a molecular weight of 676.96 g/mol. Its IUPAC name is 11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid.

Molecular Properties

Compound Name11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid
PubChem CID155794540
Molecular FormulaC43H65O4P
Molecular Weight676.96 g/mol
Exact Mass676.46
IUPAC Name11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCC)cc3)c(OCCCCCCCCCCCP(=O)(O)O)c2)cc1
InChIInChI=1S/C43H65O4P/c1-3-5-7-14-18-22-37-24-28-39(29-25-37)41-32-33-42(40-30-26-38(27-31-40)23-19-15-8-6-4-2)43(36-41)47-34-20-16-12-10-9-11-13-17-21-35-48(44,45)46/h24-33,36H,3-23,34-35H2,1-2H3,(H2,44,45,46)
InChIKeyMMRFOKPMXQGBRF-UHFFFAOYSA-N
XLogP13.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.96
LogP ≤ 513.11
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

1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine
CID 138570571
2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol
CID 163793056
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101371720
2-ethyl-4-[4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 142281639
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397

Frequently Asked Questions

What is the IUPAC name of 11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid?
The IUPAC name of 11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid (CID 155794540) is 11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid.
What is the SMILES notation for 11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid?
The canonical SMILES for 11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid is CCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCC)cc3)c(OCCCCCCCCCCCP(=O)(O)O)c2)cc1.
What is the InChIKey of 11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid?
The InChIKey is MMRFOKPMXQGBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65O4P/c1-3-5-7-14-18-22-37-24-28-39(29-25-37)41-32-33-42(40-30-26-38(27-31-40)23-19-15-8-6-4-2)43(36-41)47-34-20-16-12-10-9-11-13-17-21-35-48(44,45)46/h24-33,36H,3-23,34-35H2,1-2H3,(H2,44,45,46).
What are the key properties of 11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid?
11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid has a molecular weight of 676.96 g/mol, XLogP of 13.11, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid is sourced from PubChem (CID 155794540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).