sodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate

C24H19N2NaO4 — CID 135932192

IUPACsodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate
SMILESO=C([O-])CCCOc1cc(-c2ccccc2)nc(-c2ccc3cc(O)ccc3c2)n1.[Na+]
InChIInChI=1S/C24H20N2O4.Na/c27-20-11-10-17-13-19(9-8-18(17)14-20)24-25-21(16-5-2-1-3-6-16)15-22(26-24)30-12-4-7-23(28)29;/h1-3,5-6,8-11,13-15,27H,4,7,12H2,(H,28,29);/q;+1/p-1
InChIKeyZIPXYBDXOCDLFC-UHFFFAOYSA-M
MW422.42 g/mol
LogP0.58
Rot. Bonds7

About sodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate

sodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate (PubChem CID 135932192) has the molecular formula C24H19N2NaO4 and a molecular weight of 422.42 g/mol. Its IUPAC name is sodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate.

Molecular Properties

Compound Namesodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate
PubChem CID135932192
Molecular FormulaC24H19N2NaO4
Molecular Weight422.42 g/mol
Exact Mass422.12
IUPAC Namesodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate
SMILESO=C([O-])CCCOc1cc(-c2ccccc2)nc(-c2ccc3cc(O)ccc3c2)n1.[Na+]
InChIInChI=1S/C24H20N2O4.Na/c27-20-11-10-17-13-19(9-8-18(17)14-20)24-25-21(16-5-2-1-3-6-16)15-22(26-24)30-12-4-7-23(28)29;/h1-3,5-6,8-11,13-15,27H,4,7,12H2,(H,28,29);/q;+1/p-1
InChIKeyZIPXYBDXOCDLFC-UHFFFAOYSA-M
XLogP0.58
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate
CID 135932191
ethyl 2-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxyacetate
CID 135932177
benzyl 2-[2-(6-hydroxynaphthalen-2-yl)-6-methylpyrimidin-4-yl]oxyacetate
CID 135449938
ethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate
CID 91990722
2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid
CID 24885449
sodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate
CID 135525368
2-(6-phenylnaphthalen-2-yl)-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidine
CID 170219577
sodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate
CID 23693749
2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid
CID 172727653
2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 154613695
4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid
CID 17466697
2-[6-[4-(carboxymethoxy)-6-methylpyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid
CID 10177050

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate?
The IUPAC name of sodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate (CID 135932192) is sodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate.
What is the SMILES notation for sodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate?
The canonical SMILES for sodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate is O=C([O-])CCCOc1cc(-c2ccccc2)nc(-c2ccc3cc(O)ccc3c2)n1.[Na+].
What is the InChIKey of sodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate?
The InChIKey is ZIPXYBDXOCDLFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20N2O4.Na/c27-20-11-10-17-13-19(9-8-18(17)14-20)24-25-21(16-5-2-1-3-6-16)15-22(26-24)30-12-4-7-23(28)29;/h1-3,5-6,8-11,13-15,27H,4,7,12H2,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate?
sodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate has a molecular weight of 422.42 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate is sourced from PubChem (CID 135932192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).