(E)-7-[3-(3-fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol

C25H26FNO — CID 70263594

IUPAC(E)-7-[3-(3-fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol
SMILESC=CCc1ccc(-c2cc3ccc(/C=C/CCCC(C)O)cc3cn2)cc1F
InChIInChI=1S/C25H26FNO/c1-3-7-20-12-13-22(15-24(20)26)25-16-21-11-10-19(14-23(21)17-27-25)9-6-4-5-8-18(2)28/h3,6,9-18,28H,1,4-5,7-8H2,2H3/b9-6+
InChIKeyKFARLEKNMBEAGH-RMKNXTFCSA-N
MW375.49 g/mol
LogP6.33
Rot. Bonds8

About (E)-7-[3-(3-fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol

(E)-7-[3-(3-fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol (PubChem CID 70263594) has the molecular formula C25H26FNO and a molecular weight of 375.49 g/mol. Its IUPAC name is (E)-7-[3-(3-fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol.

Molecular Properties

Compound Name(E)-7-[3-(3-fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol
PubChem CID70263594
Molecular FormulaC25H26FNO
Molecular Weight375.49 g/mol
Exact Mass375.20
IUPAC Name(E)-7-[3-(3-fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol
SMILESC=CCc1ccc(-c2cc3ccc(/C=C/CCCC(C)O)cc3cn2)cc1F
InChIInChI=1S/C25H26FNO/c1-3-7-20-12-13-22(15-24(20)26)25-16-21-11-10-19(14-23(21)17-27-25)9-6-4-5-8-18(2)28/h3,6,9-18,28H,1,4-5,7-8H2,2H3/b9-6+
InChIKeyKFARLEKNMBEAGH-RMKNXTFCSA-N
XLogP6.33
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 56.33
H-Bond Donors ≤ 51
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

7-[6-(3-fluoro-4-prop-2-enylphenyl)naphthalen-2-yl]hept-6-en-2-ol
CID 70262960
7-[6-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263996
7-[3-(4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol
CID 70263038
(E)-7-[4-[5-(3-fluoro-4-prop-2-enylphenyl)pyrimidin-2-yl]phenyl]hept-6-en-2-ol
CID 70260977
(E)-7-[6-(2,3-difluoro-4-prop-2-enylphenyl)naphthalen-2-yl]hept-6-en-2-ol
CID 70260799
7-[6-(6-prop-2-enylnaphthalen-2-yl)-3-pyridinyl]hept-6-en-2-ol
CID 70263718
(E)-7-[4-[5-(2,3-difluoro-4-prop-2-enylphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
CID 70263841
7-[3-fluoro-4-[4-(5-prop-2-enyl-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol
CID 70263548
(E)-7-[6-(6-prop-2-enoxynaphthalen-2-yl)-3-pyridinyl]hept-6-en-2-ol
CID 70260765
7-[6-[4-(2-fluoro-4-prop-2-enylphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263740
(E)-7-[3-fluoro-4-(5-prop-2-enyl-2-pyridinyl)phenyl]hept-6-en-2-ol
CID 70264311
7-[6-[4-(4-prop-2-enylphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263352

Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-(3-fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol?
The IUPAC name of (E)-7-[3-(3-fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol (CID 70263594) is (E)-7-[3-(3-fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol.
What is the SMILES notation for (E)-7-[3-(3-fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol?
The canonical SMILES for (E)-7-[3-(3-fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol is C=CCc1ccc(-c2cc3ccc(/C=C/CCCC(C)O)cc3cn2)cc1F.
What is the InChIKey of (E)-7-[3-(3-fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol?
The InChIKey is KFARLEKNMBEAGH-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H26FNO/c1-3-7-20-12-13-22(15-24(20)26)25-16-21-11-10-19(14-23(21)17-27-25)9-6-4-5-8-18(2)28/h3,6,9-18,28H,1,4-5,7-8H2,2H3/b9-6+.
What are the key properties of (E)-7-[3-(3-fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol?
(E)-7-[3-(3-fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol has a molecular weight of 375.49 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-(3-fluoro-4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol is sourced from PubChem (CID 70263594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).