2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine

C27H40N2O — CID 70269690

IUPAC2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine
SMILESCCC/C=C\CCCCOc1ccc(-c2ncc(CCCCCCCC)cn2)cc1
InChIInChI=1S/C27H40N2O/c1-3-5-7-9-11-13-15-21-30-26-19-17-25(18-20-26)27-28-22-24(23-29-27)16-14-12-10-8-6-4-2/h7,9,17-20,22-23H,3-6,8,10-16,21H2,1-2H3/b9-7-
InChIKeyCOKGYBACBJUCIF-CLFYSBASSA-N
MW408.63 g/mol
LogP7.95
Rot. Bonds16

About 2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine

2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine (PubChem CID 70269690) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is 2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine
PubChem CID70269690
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Name2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine
SMILESCCC/C=C\CCCCOc1ccc(-c2ncc(CCCCCCCC)cn2)cc1
InChIInChI=1S/C27H40N2O/c1-3-5-7-9-11-13-15-21-30-26-19-17-25(18-20-26)27-28-22-24(23-29-27)16-14-12-10-8-6-4-2/h7,9,17-20,22-23H,3-6,8,10-16,21H2,1-2H3/b9-7-
InChIKeyCOKGYBACBJUCIF-CLFYSBASSA-N
XLogP7.95
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 57.95
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
5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine
CID 54210140
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-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine (CID 70269690) is 2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine is CCC/C=C\CCCCOc1ccc(-c2ncc(CCCCCCCC)cn2)cc1.
What is the InChIKey of 2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine?
The InChIKey is COKGYBACBJUCIF-CLFYSBASSA-N. The full InChI is InChI=1S/C27H40N2O/c1-3-5-7-9-11-13-15-21-30-26-19-17-25(18-20-26)27-28-22-24(23-29-27)16-14-12-10-8-6-4-2/h7,9,17-20,22-23H,3-6,8,10-16,21H2,1-2H3/b9-7-.
What are the key properties of 2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine?
2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine has a molecular weight of 408.63 g/mol, XLogP of 7.95, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine is sourced from PubChem (CID 70269690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).