2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine

C28H42N2O — CID 54280383

IUPAC2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine
SMILESCCCC=CCCCCOc1ccc(-c2ncc(CCCCCCCCC)cn2)cc1
InChIInChI=1S/C28H42N2O/c1-3-5-7-9-11-13-15-17-25-23-29-28(30-24-25)26-18-20-27(21-19-26)31-22-16-14-12-10-8-6-4-2/h8,10,18-21,23-24H,3-7,9,11-17,22H2,1-2H3
InChIKeyRQJXHLHVICKJGF-UHFFFAOYSA-N
MW422.66 g/mol
LogP8.34
Rot. Bonds17

About 2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine

2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine (PubChem CID 54280383) has the molecular formula C28H42N2O and a molecular weight of 422.66 g/mol. Its IUPAC name is 2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine.

Molecular Properties

Compound Name2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine
PubChem CID54280383
Molecular FormulaC28H42N2O
Molecular Weight422.66 g/mol
Exact Mass422.33
IUPAC Name2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine
SMILESCCCC=CCCCCOc1ccc(-c2ncc(CCCCCCCCC)cn2)cc1
InChIInChI=1S/C28H42N2O/c1-3-5-7-9-11-13-15-17-25-23-29-28(30-24-25)26-18-20-27(21-19-26)31-22-16-14-12-10-8-6-4-2/h8,10,18-21,23-24H,3-7,9,11-17,22H2,1-2H3
InChIKeyRQJXHLHVICKJGF-UHFFFAOYSA-N
XLogP8.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 58.34
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

5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine
CID 54210140
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 2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine?
The IUPAC name of 2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine (CID 54280383) is 2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine.
What is the SMILES notation for 2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine?
The canonical SMILES for 2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine is CCCC=CCCCCOc1ccc(-c2ncc(CCCCCCCCC)cn2)cc1.
What is the InChIKey of 2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine?
The InChIKey is RQJXHLHVICKJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O/c1-3-5-7-9-11-13-15-17-25-23-29-28(30-24-25)26-18-20-27(21-19-26)31-22-16-14-12-10-8-6-4-2/h8,10,18-21,23-24H,3-7,9,11-17,22H2,1-2H3.
What are the key properties of 2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine?
2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine has a molecular weight of 422.66 g/mol, XLogP of 8.34, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine is sourced from PubChem (CID 54280383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).