5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine

C27H40N2O — CID 19743414

IUPAC5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine
SMILESCCCCCC/C=C/Oc1ccc(-c2ncc(CCCCCCCCC)cn2)cc1
InChIInChI=1S/C27H40N2O/c1-3-5-7-9-11-12-14-16-24-22-28-27(29-23-24)25-17-19-26(20-18-25)30-21-15-13-10-8-6-4-2/h15,17-23H,3-14,16H2,1-2H3/b21-15+
InChIKeyDFLRROBNOBKVDO-RCCKNPSSSA-N
MW408.63 g/mol
LogP8.30
Rot. Bonds16

About 5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine

5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine (PubChem CID 19743414) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is 5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine
PubChem CID19743414
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Name5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine
SMILESCCCCCC/C=C/Oc1ccc(-c2ncc(CCCCCCCCC)cn2)cc1
InChIInChI=1S/C27H40N2O/c1-3-5-7-9-11-12-14-16-24-22-28-27(29-23-24)25-17-19-26(20-18-25)30-21-15-13-10-8-6-4-2/h15,17-23H,3-14,16H2,1-2H3/b21-15+
InChIKeyDFLRROBNOBKVDO-RCCKNPSSSA-N
XLogP8.30
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 ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine
CID 70270301
2-(4-hept-1-enoxyphenyl)-5-(5-methylheptyl)pyrimidine
CID 67864817
2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine
CID 67948351
2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine
CID 70269690
2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine
CID 54280383
5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine
CID 54210140
[4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate
CID 67948533
5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine
CID 67948561
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
O-[4-(5-decylpyrimidin-2-yl)phenyl]hydroxylamine
CID 90429249

Frequently Asked Questions

What is the IUPAC name of 5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine?
The IUPAC name of 5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine (CID 19743414) is 5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine.
What is the SMILES notation for 5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine?
The canonical SMILES for 5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine is CCCCCC/C=C/Oc1ccc(-c2ncc(CCCCCCCCC)cn2)cc1.
What is the InChIKey of 5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine?
The InChIKey is DFLRROBNOBKVDO-RCCKNPSSSA-N. The full InChI is InChI=1S/C27H40N2O/c1-3-5-7-9-11-12-14-16-24-22-28-27(29-23-24)25-17-19-26(20-18-25)30-21-15-13-10-8-6-4-2/h15,17-23H,3-14,16H2,1-2H3/b21-15+.
What are the key properties of 5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine?
5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine has a molecular weight of 408.63 g/mol, XLogP of 8.30, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine is sourced from PubChem (CID 19743414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).