[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate

C29H36N2O3 — CID 15745208

IUPAC[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
SMILESCCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)C(C)CCCC)cc3)cn2)cc1
InChIInChI=1S/C29H36N2O3/c1-4-6-8-9-19-33-26-15-13-24(14-16-26)28-30-20-25(21-31-28)23-11-17-27(18-12-23)34-29(32)22(3)10-7-5-2/h11-18,20-22H,4-10,19H2,1-3H3
InChIKeyFZZMBEBTGQXBBS-UHFFFAOYSA-N
MW460.62 g/mol
LogP7.50
Rot. Bonds13

About [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate

[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate (PubChem CID 15745208) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate.

Molecular Properties

Compound Name[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
PubChem CID15745208
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
SMILESCCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)C(C)CCCC)cc3)cn2)cc1
InChIInChI=1S/C29H36N2O3/c1-4-6-8-9-19-33-26-15-13-24(14-16-26)28-30-20-25(21-31-28)23-11-17-27(18-12-23)34-29(32)22(3)10-7-5-2/h11-18,20-22H,4-10,19H2,1-3H3
InChIKeyFZZMBEBTGQXBBS-UHFFFAOYSA-N
XLogP7.50
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
CID 18945871
[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843796
[4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
CID 18945846
[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
CID 70363824
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866201
[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate
CID 70423138
[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
[4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate
CID 23181082
2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 20667892

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate?
The IUPAC name of [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate (CID 15745208) is [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate.
What is the SMILES notation for [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate?
The canonical SMILES for [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate is CCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)C(C)CCCC)cc3)cn2)cc1.
What is the InChIKey of [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate?
The InChIKey is FZZMBEBTGQXBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-4-6-8-9-19-33-26-15-13-24(14-16-26)28-30-20-25(21-31-28)23-11-17-27(18-12-23)34-29(32)22(3)10-7-5-2/h11-18,20-22H,4-10,19H2,1-3H3.
What are the key properties of [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate?
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate has a molecular weight of 460.62 g/mol, XLogP of 7.50, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate is sourced from PubChem (CID 15745208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).