12-(4-benzoylphenoxy)dodecylphosphonic acid

C25H35O5P — CID 86002204

IUPAC12-(4-benzoylphenoxy)dodecylphosphonic acid
SMILESO=C(c1ccccc1)c1ccc(OCCCCCCCCCCCCP(=O)(O)O)cc1
InChIInChI=1S/C25H35O5P/c26-25(22-14-10-9-11-15-22)23-16-18-24(19-17-23)30-20-12-7-5-3-1-2-4-6-8-13-21-31(27,28)29/h9-11,14-19H,1-8,12-13,20-21H2,(H2,27,28,29)
InChIKeyYGGYOJIULUEQEA-UHFFFAOYSA-N
MW446.52 g/mol
LogP6.38
Rot. Bonds16

About 12-(4-benzoylphenoxy)dodecylphosphonic acid

12-(4-benzoylphenoxy)dodecylphosphonic acid (PubChem CID 86002204) has the molecular formula C25H35O5P and a molecular weight of 446.52 g/mol. Its IUPAC name is 12-(4-benzoylphenoxy)dodecylphosphonic acid.

Molecular Properties

Compound Name12-(4-benzoylphenoxy)dodecylphosphonic acid
PubChem CID86002204
Molecular FormulaC25H35O5P
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name12-(4-benzoylphenoxy)dodecylphosphonic acid
SMILESO=C(c1ccccc1)c1ccc(OCCCCCCCCCCCCP(=O)(O)O)cc1
InChIInChI=1S/C25H35O5P/c26-25(22-14-10-9-11-15-22)23-16-18-24(19-17-23)30-20-12-7-5-3-1-2-4-6-8-13-21-31(27,28)29/h9-11,14-19H,1-8,12-13,20-21H2,(H2,27,28,29)
InChIKeyYGGYOJIULUEQEA-UHFFFAOYSA-N
XLogP6.38
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 56.38
H-Bond Donors ≤ 52
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

[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
12-phenoxydodecylphosphonic acid
CID 102430070
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
[4-(12-anilinododecoxy)phenyl]-phenylmethanone
CID 15398969
11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
CID 153483732
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
[hydroxymethyl(8-phenoxyoctyl)phosphoryl]methanol
CID 10757629
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379
4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid
CID 19613993
3-(4-benzoylphenoxy)propane-1-sulfonate
CID 22616688
[4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone
CID 5250881
[4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone
CID 87877068

Frequently Asked Questions

What is the IUPAC name of 12-(4-benzoylphenoxy)dodecylphosphonic acid?
The IUPAC name of 12-(4-benzoylphenoxy)dodecylphosphonic acid (CID 86002204) is 12-(4-benzoylphenoxy)dodecylphosphonic acid.
What is the SMILES notation for 12-(4-benzoylphenoxy)dodecylphosphonic acid?
The canonical SMILES for 12-(4-benzoylphenoxy)dodecylphosphonic acid is O=C(c1ccccc1)c1ccc(OCCCCCCCCCCCCP(=O)(O)O)cc1.
What is the InChIKey of 12-(4-benzoylphenoxy)dodecylphosphonic acid?
The InChIKey is YGGYOJIULUEQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35O5P/c26-25(22-14-10-9-11-15-22)23-16-18-24(19-17-23)30-20-12-7-5-3-1-2-4-6-8-13-21-31(27,28)29/h9-11,14-19H,1-8,12-13,20-21H2,(H2,27,28,29).
What are the key properties of 12-(4-benzoylphenoxy)dodecylphosphonic acid?
12-(4-benzoylphenoxy)dodecylphosphonic acid has a molecular weight of 446.52 g/mol, XLogP of 6.38, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-benzoylphenoxy)dodecylphosphonic acid is sourced from PubChem (CID 86002204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).