5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine

C29H44N2O — CID 54210140

IUPAC5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine
SMILESCCCC=CCCCCCCOc1ccc(-c2ncc(CCCCCCCC)cn2)cc1
InChIInChI=1S/C29H44N2O/c1-3-5-7-9-11-12-13-15-17-23-32-28-21-19-27(20-22-28)29-30-24-26(25-31-29)18-16-14-10-8-6-4-2/h7,9,19-22,24-25H,3-6,8,10-18,23H2,1-2H3
InChIKeyPVJMAOPCTRQPQY-UHFFFAOYSA-N
MW436.68 g/mol
LogP8.73
Rot. Bonds18

About 5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine

5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine (PubChem CID 54210140) has the molecular formula C29H44N2O and a molecular weight of 436.68 g/mol. Its IUPAC name is 5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine
PubChem CID54210140
Molecular FormulaC29H44N2O
Molecular Weight436.68 g/mol
Exact Mass436.35
IUPAC Name5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine
SMILESCCCC=CCCCCCCOc1ccc(-c2ncc(CCCCCCCC)cn2)cc1
InChIInChI=1S/C29H44N2O/c1-3-5-7-9-11-12-13-15-17-23-32-28-21-19-27(20-22-28)29-30-24-26(25-31-29)18-16-14-10-8-6-4-2/h7,9,19-22,24-25H,3-6,8,10-18,23H2,1-2H3
InChIKeyPVJMAOPCTRQPQY-UHFFFAOYSA-N
XLogP8.73
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine
CID 54280383
2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine
CID 70269690
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine
CID 70270301
5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine
CID 19743414
2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
CID 21288728
5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine
CID 101389070
5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine
CID 101382006
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
CID 158372966
5-decyl-2-[4-(2-methoxyethoxy)phenyl]pyrimidine
CID 19891536

Frequently Asked Questions

What is the IUPAC name of 5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine?
The IUPAC name of 5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine (CID 54210140) is 5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine.
What is the SMILES notation for 5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine?
The canonical SMILES for 5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine is CCCC=CCCCCCCOc1ccc(-c2ncc(CCCCCCCC)cn2)cc1.
What is the InChIKey of 5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine?
The InChIKey is PVJMAOPCTRQPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O/c1-3-5-7-9-11-12-13-15-17-23-32-28-21-19-27(20-22-28)29-30-24-26(25-31-29)18-16-14-10-8-6-4-2/h7,9,19-22,24-25H,3-6,8,10-18,23H2,1-2H3.
What are the key properties of 5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine?
5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine has a molecular weight of 436.68 g/mol, XLogP of 8.73, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine is sourced from PubChem (CID 54210140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).