3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline

C25H26FNO — CID 70126664

IUPAC3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline
SMILESC=CCOc1ccc2cc(-c3ccc(/C=C/CCCC(C)F)cc3)ncc2c1
InChIInChI=1S/C25H26FNO/c1-3-15-28-24-14-13-22-17-25(27-18-23(22)16-24)21-11-9-20(10-12-21)8-6-4-5-7-19(2)26/h3,6,8-14,16-19H,1,4-5,7,15H2,2H3/b8-6+
InChIKeySYAUUGOUEUDVMU-SOFGYWHQSA-N
MW375.49 g/mol
LogP7.01
Rot. Bonds9

About 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline

3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline (PubChem CID 70126664) has the molecular formula C25H26FNO and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline.

Molecular Properties

Compound Name3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline
PubChem CID70126664
Molecular FormulaC25H26FNO
Molecular Weight375.49 g/mol
Exact Mass375.20
IUPAC Name3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline
SMILESC=CCOc1ccc2cc(-c3ccc(/C=C/CCCC(C)F)cc3)ncc2c1
InChIInChI=1S/C25H26FNO/c1-3-15-28-24-14-13-22-17-25(27-18-23(22)16-24)21-11-9-20(10-12-21)8-6-4-5-7-19(2)26/h3,6,8-14,16-19H,1,4-5,7,15H2,2H3/b8-6+
InChIKeySYAUUGOUEUDVMU-SOFGYWHQSA-N
XLogP7.01
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine
CID 70129649
2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine
CID 70128950
5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70127662
(E)-7-[6-(6-prop-2-enoxynaphthalen-2-yl)-3-pyridinyl]hept-6-en-2-ol
CID 70260765
2-(6-fluorohept-1-enyl)-5-(4-prop-2-enoxyphenyl)pyrazine
CID 70127599
2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine
CID 70127597
(E)-7-[4-(6-prop-2-enoxynaphthalen-2-yl)phenyl]hept-6-en-2-ol
CID 70264367
(E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263832
7-[3-(4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol
CID 70263038
7-[4-[6-(2-fluoro-4-prop-2-enoxyphenyl)-3-pyridinyl]phenyl]hept-6-en-2-ol
CID 70261199
7-[2-(4-prop-2-enoxyphenyl)quinolin-6-yl]hept-6-en-2-ol
CID 70262916
(E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol
CID 70264495

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline?
The IUPAC name of 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline (CID 70126664) is 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline.
What is the SMILES notation for 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline?
The canonical SMILES for 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline is C=CCOc1ccc2cc(-c3ccc(/C=C/CCCC(C)F)cc3)ncc2c1.
What is the InChIKey of 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline?
The InChIKey is SYAUUGOUEUDVMU-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H26FNO/c1-3-15-28-24-14-13-22-17-25(27-18-23(22)16-24)21-11-9-20(10-12-21)8-6-4-5-7-19(2)26/h3,6,8-14,16-19H,1,4-5,7,15H2,2H3/b8-6+.
What are the key properties of 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline?
3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline has a molecular weight of 375.49 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline is sourced from PubChem (CID 70126664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).