2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine

C29H44N2O3 — CID 54389257

IUPAC2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine
SMILESCCCCCCC=CCOc1cnc(-c2ccc(OCCCCOCCCCCC)cc2)nc1
InChIInChI=1S/C29H44N2O3/c1-3-5-7-9-10-11-13-22-34-28-24-30-29(31-25-28)26-16-18-27(19-17-26)33-23-15-14-21-32-20-12-8-6-4-2/h11,13,16-19,24-25H,3-10,12,14-15,20-23H2,1-2H3
InChIKeyVFLSVFZFFLTZGG-UHFFFAOYSA-N
MW468.68 g/mol
LogP7.80
Rot. Bonds20

About 2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine

2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine (PubChem CID 54389257) has the molecular formula C29H44N2O3 and a molecular weight of 468.68 g/mol. Its IUPAC name is 2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine.

Molecular Properties

Compound Name2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine
PubChem CID54389257
Molecular FormulaC29H44N2O3
Molecular Weight468.68 g/mol
Exact Mass468.34
IUPAC Name2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine
SMILESCCCCCCC=CCOc1cnc(-c2ccc(OCCCCOCCCCCC)cc2)nc1
InChIInChI=1S/C29H44N2O3/c1-3-5-7-9-10-11-13-22-34-28-24-30-29(31-25-28)26-16-18-27(19-17-26)33-23-15-14-21-32-20-12-8-6-4-2/h11,13,16-19,24-25H,3-10,12,14-15,20-23H2,1-2H3
InChIKeyVFLSVFZFFLTZGG-UHFFFAOYSA-N
XLogP7.80
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine
CID 67681607
5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine
CID 67681726
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine
CID 54186036
5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine
CID 54187842
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine
CID 67893925
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine
CID 15452351
2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine
CID 54280383
5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine
CID 54210140
2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine
CID 70269690

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine?
The IUPAC name of 2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine (CID 54389257) is 2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine.
What is the SMILES notation for 2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine?
The canonical SMILES for 2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine is CCCCCCC=CCOc1cnc(-c2ccc(OCCCCOCCCCCC)cc2)nc1.
What is the InChIKey of 2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine?
The InChIKey is VFLSVFZFFLTZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O3/c1-3-5-7-9-10-11-13-22-34-28-24-30-29(31-25-28)26-16-18-27(19-17-26)33-23-15-14-21-32-20-12-8-6-4-2/h11,13,16-19,24-25H,3-10,12,14-15,20-23H2,1-2H3.
What are the key properties of 2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine?
2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine has a molecular weight of 468.68 g/mol, XLogP of 7.80, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine is sourced from PubChem (CID 54389257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).