[2-(1-phosphonooxynaphthalen-2-yl)naphthalen-1-yl] dihydrogen phosphate

C20H16O8P2 — CID 54196807

IUPAC[2-(1-phosphonooxynaphthalen-2-yl)naphthalen-1-yl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1c(-c2ccc3ccccc3c2OP(=O)(O)O)ccc2ccccc12
InChIInChI=1S/C20H16O8P2/c21-29(22,23)27-19-15-7-3-1-5-13(15)9-11-17(19)18-12-10-14-6-2-4-8-16(14)20(18)28-30(24,25)26/h1-12H,(H2,21,22,23)(H2,24,25,26)
InChIKeyPMJTUFVKLROMRG-UHFFFAOYSA-N
MW446.29 g/mol
LogP4.60
Rot. Bonds5

About [2-(1-phosphonooxynaphthalen-2-yl)naphthalen-1-yl] dihydrogen phosphate

[2-(1-phosphonooxynaphthalen-2-yl)naphthalen-1-yl] dihydrogen phosphate (PubChem CID 54196807) has the molecular formula C20H16O8P2 and a molecular weight of 446.29 g/mol. Its IUPAC name is [2-(1-phosphonooxynaphthalen-2-yl)naphthalen-1-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(1-phosphonooxynaphthalen-2-yl)naphthalen-1-yl] dihydrogen phosphate
PubChem CID54196807
Molecular FormulaC20H16O8P2
Molecular Weight446.29 g/mol
Exact Mass446.03
IUPAC Name[2-(1-phosphonooxynaphthalen-2-yl)naphthalen-1-yl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1c(-c2ccc3ccccc3c2OP(=O)(O)O)ccc2ccccc12
InChIInChI=1S/C20H16O8P2/c21-29(22,23)27-19-15-7-3-1-5-13(15)9-11-17(19)18-12-10-14-6-2-4-8-16(14)20(18)28-30(24,25)26/h1-12H,(H2,21,22,23)(H2,24,25,26)
InChIKeyPMJTUFVKLROMRG-UHFFFAOYSA-N
XLogP4.60
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2,3-diphenylnaphthalen-1-yl) dihydrogen phosphate
CID 141077100
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate
CID 15162418
bis(naphthalen-1-ol);phosphoric acid
CID 174499172
(7-hydroxynaphthalen-1-yl) dihydrogen phosphate
CID 153322561
sodium;hydride;naphthalen-1-ol;phosphoric acid
CID 174705460
benzo[a]anthracen-4-yl dihydrogen phosphate
CID 175921011
1-naphthalen-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)naphthalene
CID 59169251
1-naphthalen-1-ylnaphthalene;phosphoric acid;triethyl(methyl)azanium
CID 174870866
(1-ethoxynaphthalen-2-yl)methylphosphonic acid
CID 152656147
1-[2-(3,5-diphenylphenyl)naphthalen-1-yl]naphthalen-2-ol;phosphoric acid
CID 174991429
nonacyclo[30.8.0.02,11.03,8.012,21.015,20.022,31.023,28.035,40]tetraconta-1(32),2(11),3,5,7,9,12(21),13,15,17,19,22(31),23,25,27,29,33,35,37,39-icosaene
CID 15525083
(1-methylnaphthalen-2-yl)phosphonic acid
CID 140517432

Frequently Asked Questions

What is the IUPAC name of [2-(1-phosphonooxynaphthalen-2-yl)naphthalen-1-yl] dihydrogen phosphate?
The IUPAC name of [2-(1-phosphonooxynaphthalen-2-yl)naphthalen-1-yl] dihydrogen phosphate (CID 54196807) is [2-(1-phosphonooxynaphthalen-2-yl)naphthalen-1-yl] dihydrogen phosphate.
What is the SMILES notation for [2-(1-phosphonooxynaphthalen-2-yl)naphthalen-1-yl] dihydrogen phosphate?
The canonical SMILES for [2-(1-phosphonooxynaphthalen-2-yl)naphthalen-1-yl] dihydrogen phosphate is O=P(O)(O)Oc1c(-c2ccc3ccccc3c2OP(=O)(O)O)ccc2ccccc12.
What is the InChIKey of [2-(1-phosphonooxynaphthalen-2-yl)naphthalen-1-yl] dihydrogen phosphate?
The InChIKey is PMJTUFVKLROMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O8P2/c21-29(22,23)27-19-15-7-3-1-5-13(15)9-11-17(19)18-12-10-14-6-2-4-8-16(14)20(18)28-30(24,25)26/h1-12H,(H2,21,22,23)(H2,24,25,26).
What are the key properties of [2-(1-phosphonooxynaphthalen-2-yl)naphthalen-1-yl] dihydrogen phosphate?
[2-(1-phosphonooxynaphthalen-2-yl)naphthalen-1-yl] dihydrogen phosphate has a molecular weight of 446.29 g/mol, XLogP of 4.60, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-phosphonooxynaphthalen-2-yl)naphthalen-1-yl] dihydrogen phosphate is sourced from PubChem (CID 54196807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).