4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol

C28H34N2O2 — CID 173288690

IUPAC4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol
SMILESCCCCCOC(C)CCCC=Cc1ccc(-c2cnc(-c3ccc(O)cc3)cn2)cc1
InChIInChI=1S/C28H34N2O2/c1-3-4-8-19-32-22(2)9-6-5-7-10-23-11-13-24(14-12-23)27-20-30-28(21-29-27)25-15-17-26(31)18-16-25/h7,10-18,20-22,31H,3-6,8-9,19H2,1-2H3
InChIKeyNITYJEMJPRCNJM-UHFFFAOYSA-N
MW430.59 g/mol
LogP7.30
Rot. Bonds12

About 4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol

4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol (PubChem CID 173288690) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol.

Molecular Properties

Compound Name4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol
PubChem CID173288690
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol
SMILESCCCCCOC(C)CCCC=Cc1ccc(-c2cnc(-c3ccc(O)cc3)cn2)cc1
InChIInChI=1S/C28H34N2O2/c1-3-4-8-19-32-22(2)9-6-5-7-10-23-11-13-24(14-12-23)27-20-30-28(21-29-27)25-15-17-26(31)18-16-25/h7,10-18,20-22,31H,3-6,8-9,19H2,1-2H3
InChIKeyNITYJEMJPRCNJM-UHFFFAOYSA-N
XLogP7.30
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 57.30
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

4-[6-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70264761
3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol
CID 70263304
3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol
CID 70264003
4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol
CID 70260854
4-[4-[6-(6-pentoxyhept-1-enyl)-3-pyridinyl]phenyl]phenol
CID 70265196
3-fluoro-4-[5-(6-pentoxyhept-1-enyl)-2-pyridinyl]phenol
CID 173288698
6-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]pyridin-3-ol
CID 70262722
4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70260782
3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine
CID 70260677
5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
CID 70265006
5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine
CID 70263998
1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene
CID 70263182

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol?
The IUPAC name of 4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol (CID 173288690) is 4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol.
What is the SMILES notation for 4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol?
The canonical SMILES for 4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol is CCCCCOC(C)CCCC=Cc1ccc(-c2cnc(-c3ccc(O)cc3)cn2)cc1.
What is the InChIKey of 4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol?
The InChIKey is NITYJEMJPRCNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-3-4-8-19-32-22(2)9-6-5-7-10-23-11-13-24(14-12-23)27-20-30-28(21-29-27)25-15-17-26(31)18-16-25/h7,10-18,20-22,31H,3-6,8-9,19H2,1-2H3.
What are the key properties of 4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol?
4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol has a molecular weight of 430.59 g/mol, XLogP of 7.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol is sourced from PubChem (CID 173288690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).