[4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid

C20H30O7P2 — CID 154322233

IUPAC[4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid
SMILESCCCCCCCCOc1ccc(CP(=O)(O)O)c2c(CP(=O)(O)O)cccc12
InChIInChI=1S/C20H30O7P2/c1-2-3-4-5-6-7-13-27-19-12-11-17(15-29(24,25)26)20-16(14-28(21,22)23)9-8-10-18(19)20/h8-12H,2-7,13-15H2,1H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyCWHYSQLFQCNNRO-UHFFFAOYSA-N
MW444.40 g/mol
LogP4.93
Rot. Bonds12

About [4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid

[4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid (PubChem CID 154322233) has the molecular formula C20H30O7P2 and a molecular weight of 444.40 g/mol. Its IUPAC name is [4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid.

Molecular Properties

Compound Name[4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid
PubChem CID154322233
Molecular FormulaC20H30O7P2
Molecular Weight444.40 g/mol
Exact Mass444.15
IUPAC Name[4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid
SMILESCCCCCCCCOc1ccc(CP(=O)(O)O)c2c(CP(=O)(O)O)cccc12
InChIInChI=1S/C20H30O7P2/c1-2-3-4-5-6-7-13-27-19-12-11-17(15-29(24,25)26)20-16(14-28(21,22)23)9-8-10-18(19)20/h8-12H,2-7,13-15H2,1H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyCWHYSQLFQCNNRO-UHFFFAOYSA-N
XLogP4.93
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 54.93
H-Bond Donors ≤ 54
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

3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid
CID 118469125
1,4-didodecoxynaphthalene
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1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
1-hexoxypyrene-4,5-dicarboxylic acid
CID 175033274
1-(bromomethyl)-4-dodecoxynaphthalene
CID 57081805
1,4,5,8-tetrahexoxyanthracene
CID 101142141
2-(2-naphthalen-1-yloxyethoxy)ethyl octadecyl hydrogen phosphate
CID 122612460
5-pentoxynaphthalen-1-ol
CID 67823980
1,5,9,10-tetra(tridecoxy)anthracene
CID 139930203
(2-octoxyphenyl)methanol
CID 43128604
[5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid
CID 102099727

Frequently Asked Questions

What is the IUPAC name of [4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid?
The IUPAC name of [4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid (CID 154322233) is [4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid.
What is the SMILES notation for [4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid?
The canonical SMILES for [4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid is CCCCCCCCOc1ccc(CP(=O)(O)O)c2c(CP(=O)(O)O)cccc12.
What is the InChIKey of [4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid?
The InChIKey is CWHYSQLFQCNNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O7P2/c1-2-3-4-5-6-7-13-27-19-12-11-17(15-29(24,25)26)20-16(14-28(21,22)23)9-8-10-18(19)20/h8-12H,2-7,13-15H2,1H3,(H2,21,22,23)(H2,24,25,26).
What are the key properties of [4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid?
[4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid has a molecular weight of 444.40 g/mol, XLogP of 4.93, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid is sourced from PubChem (CID 154322233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).