(E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol

C27H40N2O2 — CID 19352520

IUPAC(E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol
SMILESCCCCCCCCCCOc1cnc(-c2ccc(/C=C/CCCC(C)O)cc2)nc1
InChIInChI=1S/C27H40N2O2/c1-3-4-5-6-7-8-9-13-20-31-26-21-28-27(29-22-26)25-18-16-24(17-19-25)15-12-10-11-14-23(2)30/h12,15-19,21-23,30H,3-11,13-14,20H2,1-2H3/b15-12+
InChIKeyCKVLFOMHMOCEBG-NTCAYCPXSA-N
MW424.63 g/mol
LogP7.23
Rot. Bonds16

About (E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol

(E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol (PubChem CID 19352520) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is (E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol.

Molecular Properties

Compound Name(E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol
PubChem CID19352520
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name(E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol
SMILESCCCCCCCCCCOc1cnc(-c2ccc(/C=C/CCCC(C)O)cc2)nc1
InChIInChI=1S/C27H40N2O2/c1-3-4-5-6-7-8-9-13-20-31-26-21-28-27(29-22-26)25-18-16-24(17-19-25)15-12-10-11-14-23(2)30/h12,15-19,21-23,30H,3-11,13-14,20H2,1-2H3/b15-12+
InChIKeyCKVLFOMHMOCEBG-NTCAYCPXSA-N
XLogP7.23
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine
CID 15452351
7-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol
CID 70262934
2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine
CID 54133589
7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol
CID 70263223
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
7-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]hept-6-en-2-ol
CID 70263386
5-dodecoxy-2-(4-methylphenyl)pyrimidine
CID 18716574
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol
CID 136830873
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine
CID 70263998

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol?
The IUPAC name of (E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol (CID 19352520) is (E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol.
What is the SMILES notation for (E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol?
The canonical SMILES for (E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol is CCCCCCCCCCOc1cnc(-c2ccc(/C=C/CCCC(C)O)cc2)nc1.
What is the InChIKey of (E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol?
The InChIKey is CKVLFOMHMOCEBG-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-3-4-5-6-7-8-9-13-20-31-26-21-28-27(29-22-26)25-18-16-24(17-19-25)15-12-10-11-14-23(2)30/h12,15-19,21-23,30H,3-11,13-14,20H2,1-2H3/b15-12+.
What are the key properties of (E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol?
(E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol has a molecular weight of 424.63 g/mol, XLogP of 7.23, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol is sourced from PubChem (CID 19352520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).