3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol

C27H33NO2 — CID 70263304

IUPAC3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol
SMILESCCCCCOC(C)CCC/C=C/c1ccc(-c2cc3ccc(O)cc3cn2)cc1
InChIInChI=1S/C27H33NO2/c1-3-4-8-17-30-21(2)9-6-5-7-10-22-11-13-23(14-12-22)27-19-24-15-16-26(29)18-25(24)20-28-27/h7,10-16,18-21,29H,3-6,8-9,17H2,1-2H3/b10-7+
InChIKeyOVILOBIHXCKYGZ-JXMROGBWSA-N
MW403.57 g/mol
LogP7.39
Rot. Bonds11

About 3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol

3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol (PubChem CID 70263304) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol.

Molecular Properties

Compound Name3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol
PubChem CID70263304
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol
SMILESCCCCCOC(C)CCC/C=C/c1ccc(-c2cc3ccc(O)cc3cn2)cc1
InChIInChI=1S/C27H33NO2/c1-3-4-8-17-30-21(2)9-6-5-7-10-22-11-13-23(14-12-22)27-19-24-15-16-26(29)18-25(24)20-28-27/h7,10-16,18-21,29H,3-6,8-9,17H2,1-2H3/b10-7+
InChIKeyOVILOBIHXCKYGZ-JXMROGBWSA-N
XLogP7.39
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol
CID 173288690
4-[6-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70264761
3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol
CID 70264003
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-[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-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine
CID 70260677
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
4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70260782
2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
CID 70264514

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol?
The IUPAC name of 3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol (CID 70263304) is 3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol.
What is the SMILES notation for 3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol?
The canonical SMILES for 3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol is CCCCCOC(C)CCC/C=C/c1ccc(-c2cc3ccc(O)cc3cn2)cc1.
What is the InChIKey of 3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol?
The InChIKey is OVILOBIHXCKYGZ-JXMROGBWSA-N. The full InChI is InChI=1S/C27H33NO2/c1-3-4-8-17-30-21(2)9-6-5-7-10-22-11-13-23(14-12-22)27-19-24-15-16-26(29)18-25(24)20-28-27/h7,10-16,18-21,29H,3-6,8-9,17H2,1-2H3/b10-7+.
What are the key properties of 3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol?
3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol has a molecular weight of 403.57 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol is sourced from PubChem (CID 70263304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).