1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate

C37H52N2O4 — CID 19866142

IUPAC1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
SMILESCCCCCCCCCCCCCOc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)CCCC)cc3)cn2)cc1
InChIInChI=1S/C37H52N2O4/c1-4-6-8-9-10-11-12-13-14-15-16-26-41-34-24-20-32(21-25-34)37-38-27-33(28-39-37)31-18-22-35(23-19-31)42-29-30(3)43-36(40)17-7-5-2/h18-25,27-28,30H,4-17,26,29H2,1-3H3
InChIKeySJDZWBLEPJSHSF-UHFFFAOYSA-N
MW588.83 g/mol
LogP10.00
Rot. Bonds22

About 1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate

1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate (PubChem CID 19866142) has the molecular formula C37H52N2O4 and a molecular weight of 588.83 g/mol. Its IUPAC name is 1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate.

Molecular Properties

Compound Name1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
PubChem CID19866142
Molecular FormulaC37H52N2O4
Molecular Weight588.83 g/mol
Exact Mass588.39
IUPAC Name1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
SMILESCCCCCCCCCCCCCOc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)CCCC)cc3)cn2)cc1
InChIInChI=1S/C37H52N2O4/c1-4-6-8-9-10-11-12-13-14-15-16-26-41-34-24-20-32(21-25-34)37-38-27-33(28-39-37)31-18-22-35(23-19-31)42-29-30(3)43-36(40)17-7-5-2/h18-25,27-28,30H,4-17,26,29H2,1-3H3
InChIKeySJDZWBLEPJSHSF-UHFFFAOYSA-N
XLogP10.00
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.83
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate
CID 19823077
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866159
1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate
CID 19866150
1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866108
2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine
CID 19866116
4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate
CID 19823074
[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
CID 70363824
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 5-methylheptanoate
CID 19866253
[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866324
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
CID 19866309
1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate
CID 19866106
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate?
The IUPAC name of 1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate (CID 19866142) is 1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate.
What is the SMILES notation for 1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate?
The canonical SMILES for 1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate is CCCCCCCCCCCCCOc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)CCCC)cc3)cn2)cc1.
What is the InChIKey of 1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate?
The InChIKey is SJDZWBLEPJSHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O4/c1-4-6-8-9-10-11-12-13-14-15-16-26-41-34-24-20-32(21-25-34)37-38-27-33(28-39-37)31-18-22-35(23-19-31)42-29-30(3)43-36(40)17-7-5-2/h18-25,27-28,30H,4-17,26,29H2,1-3H3.
What are the key properties of 1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate?
1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate has a molecular weight of 588.83 g/mol, XLogP of 10.00, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate is sourced from PubChem (CID 19866142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).