3-dihexoxyphosphoryl-6-naphthalen-1-yl-1H-pyridin-2-one

C27H36NO4P — CID 54060719

IUPAC3-dihexoxyphosphoryl-6-naphthalen-1-yl-1H-pyridin-2-one
SMILESCCCCCCOP(=O)(OCCCCCC)c1ccc(-c2cccc3ccccc23)[nH]c1=O
InChIInChI=1S/C27H36NO4P/c1-3-5-7-11-20-31-33(30,32-21-12-8-6-4-2)26-19-18-25(28-27(26)29)24-17-13-15-22-14-9-10-16-23(22)24/h9-10,13-19H,3-8,11-12,20-21H2,1-2H3,(H,28,29)
InChIKeyLZMPCOUJZHWNII-UHFFFAOYSA-N
MW469.56 g/mol
LogP7.21
Rot. Bonds14

About 3-dihexoxyphosphoryl-6-naphthalen-1-yl-1H-pyridin-2-one

3-dihexoxyphosphoryl-6-naphthalen-1-yl-1H-pyridin-2-one (PubChem CID 54060719) has the molecular formula C27H36NO4P and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-dihexoxyphosphoryl-6-naphthalen-1-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-dihexoxyphosphoryl-6-naphthalen-1-yl-1H-pyridin-2-one
PubChem CID54060719
Molecular FormulaC27H36NO4P
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name3-dihexoxyphosphoryl-6-naphthalen-1-yl-1H-pyridin-2-one
SMILESCCCCCCOP(=O)(OCCCCCC)c1ccc(-c2cccc3ccccc23)[nH]c1=O
InChIInChI=1S/C27H36NO4P/c1-3-5-7-11-20-31-33(30,32-21-12-8-6-4-2)26-19-18-25(28-27(26)29)24-17-13-15-22-14-9-10-16-23(22)24/h9-10,13-19H,3-8,11-12,20-21H2,1-2H3,(H,28,29)
InChIKeyLZMPCOUJZHWNII-UHFFFAOYSA-N
XLogP7.21
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 57.21
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-dihexoxyphosphoryl-6-naphthalen-1-yl-1H-pyridin-2-one?
The IUPAC name of 3-dihexoxyphosphoryl-6-naphthalen-1-yl-1H-pyridin-2-one (CID 54060719) is 3-dihexoxyphosphoryl-6-naphthalen-1-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-dihexoxyphosphoryl-6-naphthalen-1-yl-1H-pyridin-2-one?
The canonical SMILES for 3-dihexoxyphosphoryl-6-naphthalen-1-yl-1H-pyridin-2-one is CCCCCCOP(=O)(OCCCCCC)c1ccc(-c2cccc3ccccc23)[nH]c1=O.
What is the InChIKey of 3-dihexoxyphosphoryl-6-naphthalen-1-yl-1H-pyridin-2-one?
The InChIKey is LZMPCOUJZHWNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36NO4P/c1-3-5-7-11-20-31-33(30,32-21-12-8-6-4-2)26-19-18-25(28-27(26)29)24-17-13-15-22-14-9-10-16-23(22)24/h9-10,13-19H,3-8,11-12,20-21H2,1-2H3,(H,28,29).
What are the key properties of 3-dihexoxyphosphoryl-6-naphthalen-1-yl-1H-pyridin-2-one?
3-dihexoxyphosphoryl-6-naphthalen-1-yl-1H-pyridin-2-one has a molecular weight of 469.56 g/mol, XLogP of 7.21, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dihexoxyphosphoryl-6-naphthalen-1-yl-1H-pyridin-2-one is sourced from PubChem (CID 54060719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).