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

C26H24N2O4 — CID 135932191

IUPACethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1cc(-c2ccccc2)nc(-c2ccc3cc(O)ccc3c2)n1
InChIInChI=1S/C26H24N2O4/c1-2-31-25(30)9-6-14-32-24-17-23(18-7-4-3-5-8-18)27-26(28-24)21-11-10-20-16-22(29)13-12-19(20)15-21/h3-5,7-8,10-13,15-17,29H,2,6,9,14H2,1H3
InChIKeyWAVVFANPSKPDBK-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.39
Rot. Bonds8

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

ethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate (PubChem CID 135932191) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate
PubChem CID135932191
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Nameethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1cc(-c2ccccc2)nc(-c2ccc3cc(O)ccc3c2)n1
InChIInChI=1S/C26H24N2O4/c1-2-31-25(30)9-6-14-32-24-17-23(18-7-4-3-5-8-18)27-26(28-24)21-11-10-20-16-22(29)13-12-19(20)15-21/h3-5,7-8,10-13,15-17,29H,2,6,9,14H2,1H3
InChIKeyWAVVFANPSKPDBK-UHFFFAOYSA-N
XLogP5.39
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.39
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 2-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxyacetate
CID 135932177
sodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate
CID 135932192
ethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate
CID 91990722
benzyl 2-[2-(6-hydroxynaphthalen-2-yl)-6-methylpyrimidin-4-yl]oxyacetate
CID 135449938
ethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate
CID 67743403
ethyl 6-[4-(4-chlorophenyl)quinolin-2-yl]oxyhexanoate
CID 10453447
bis[2-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl] dodecanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] decanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] hexanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] octanedioate
CID 158563004
ethyl 3-[3-(4-hydroxyphenyl)phenoxy]propanoate
CID 174425410
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate
CID 135979317
ethyl 4-[6-(6-propan-2-ylsulfanyl-2-pyridinyl)naphthalen-2-yl]oxybutanoate
CID 121447242
ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate
CID 11474967

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate?
The IUPAC name of ethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate (CID 135932191) is ethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate is CCOC(=O)CCCOc1cc(-c2ccccc2)nc(-c2ccc3cc(O)ccc3c2)n1.
What is the InChIKey of ethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate?
The InChIKey is WAVVFANPSKPDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-2-31-25(30)9-6-14-32-24-17-23(18-7-4-3-5-8-18)27-26(28-24)21-11-10-20-16-22(29)13-12-19(20)15-21/h3-5,7-8,10-13,15-17,29H,2,6,9,14H2,1H3.
What are the key properties of ethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate?
ethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate has a molecular weight of 428.49 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate is sourced from PubChem (CID 135932191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).