4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid

C18H26O8P2 — CID 19613993

IUPAC4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid
SMILESO=P(O)(O)CCCCOc1ccc2cc(OCCCCP(=O)(O)O)ccc2c1
InChIInChI=1S/C18H26O8P2/c19-27(20,21)11-3-1-9-25-17-7-5-16-14-18(8-6-15(16)13-17)26-10-2-4-12-28(22,23)24/h5-8,13-14H,1-4,9-12H2,(H2,19,20,21)(H2,22,23,24)
InChIKeyFXIKKGIKMSQZOL-UHFFFAOYSA-N
MW432.35 g/mol
LogP3.51
Rot. Bonds12

About 4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid

4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid (PubChem CID 19613993) has the molecular formula C18H26O8P2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid.

Molecular Properties

Compound Name4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid
PubChem CID19613993
Molecular FormulaC18H26O8P2
Molecular Weight432.35 g/mol
Exact Mass432.11
IUPAC Name4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid
SMILESO=P(O)(O)CCCCOc1ccc2cc(OCCCCP(=O)(O)O)ccc2c1
InChIInChI=1S/C18H26O8P2/c19-27(20,21)11-3-1-9-25-17-7-5-16-14-18(8-6-15(16)13-17)26-10-2-4-12-28(22,23)24/h5-8,13-14H,1-4,9-12H2,(H2,19,20,21)(H2,22,23,24)
InChIKeyFXIKKGIKMSQZOL-UHFFFAOYSA-N
XLogP3.51
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

12-phenoxydodecylphosphonic acid
CID 102430070
12-(4-benzoylphenoxy)dodecylphosphonic acid
CID 86002204
11-[6-(11-hydroxyundecoxy)naphthalen-2-yl]oxyundecan-1-ol
CID 86182037
4-[6-(2-hydroxyethoxy)naphthalen-2-yl]oxybutan-1-ol
CID 138483629
12-[3-[(4-methylphenyl)methyl]-4-[2-[(4-methylphenyl)methyl]-4-(12-phosphonododecoxy)phenyl]sulfonylphenoxy]dodecylphosphonic acid
CID 87762901
3-[7-(3-hydroxypropoxy)naphthalen-2-yl]oxypropan-1-ol
CID 118363614
2-[[2-[4-(2-phosphonoethoxy)-2-pyridinyl]-4-pyridinyl]oxy]ethylphosphonic acid
CID 58175956
11-naphthalen-2-yloxyundecan-1-ol
CID 164916130
4-(6-ethoxynaphthalen-2-yl)oxybutan-1-ol
CID 126699424
7-naphthalen-2-yloxyheptanoic acid
CID 39371628
6-(6-bromonaphthalen-2-yl)oxy-N-methylhexan-1-amine
CID 10133896
6-(6-bromonaphthalen-2-yl)oxy-N-methylhexan-1-amine;hydrochloride
CID 10133895

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid?
The IUPAC name of 4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid (CID 19613993) is 4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid.
What is the SMILES notation for 4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid?
The canonical SMILES for 4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid is O=P(O)(O)CCCCOc1ccc2cc(OCCCCP(=O)(O)O)ccc2c1.
What is the InChIKey of 4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid?
The InChIKey is FXIKKGIKMSQZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O8P2/c19-27(20,21)11-3-1-9-25-17-7-5-16-14-18(8-6-15(16)13-17)26-10-2-4-12-28(22,23)24/h5-8,13-14H,1-4,9-12H2,(H2,19,20,21)(H2,22,23,24).
What are the key properties of 4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid?
4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid has a molecular weight of 432.35 g/mol, XLogP of 3.51, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid is sourced from PubChem (CID 19613993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).