(E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol

C25H25F2NO2 — CID 70264495

IUPAC(E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol
SMILESC=CCOc1ccc2cc(-c3ccc(/C=C/CCCC(C)O)c(F)c3F)ncc2c1
InChIInChI=1S/C25H25F2NO2/c1-3-13-30-21-11-9-19-15-23(28-16-20(19)14-21)22-12-10-18(24(26)25(22)27)8-6-4-5-7-17(2)29/h3,6,8-12,14-17,29H,1,4-5,7,13H2,2H3/b8-6+
InChIKeyAUKRPXGQEUCMAI-SOFGYWHQSA-N
MW409.48 g/mol
LogP6.31
Rot. Bonds9

About (E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol

(E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol (PubChem CID 70264495) has the molecular formula C25H25F2NO2 and a molecular weight of 409.48 g/mol. Its IUPAC name is (E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol.

Molecular Properties

Compound Name(E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol
PubChem CID70264495
Molecular FormulaC25H25F2NO2
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol
SMILESC=CCOc1ccc2cc(-c3ccc(/C=C/CCCC(C)O)c(F)c3F)ncc2c1
InChIInChI=1S/C25H25F2NO2/c1-3-13-30-21-11-9-19-15-23(28-16-20(19)14-21)22-12-10-18(24(26)25(22)27)8-6-4-5-7-17(2)29/h3,6,8-12,14-17,29H,1,4-5,7,13H2,2H3/b8-6+
InChIKeyAUKRPXGQEUCMAI-SOFGYWHQSA-N
XLogP6.31
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2,3-difluoro-4-(6-prop-2-enoxyquinolin-2-yl)phenyl]hept-6-en-2-ol
CID 70260925
7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol
CID 70264361
(E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol
CID 70264356
(E)-7-[6-(2-fluoro-4-prop-2-enoxyphenyl)-3-pyridinyl]hept-6-en-2-ol
CID 70265240
7-(6-prop-2-enoxyquinoxalin-2-yl)hept-6-en-2-ol
CID 70263963
7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
CID 70260796
(E)-7-[6-(6-prop-2-enoxynaphthalen-2-yl)-3-pyridinyl]hept-6-en-2-ol
CID 70260765
7-[4-[6-(2-fluoro-4-prop-2-enoxyphenyl)-3-pyridinyl]phenyl]hept-6-en-2-ol
CID 70261199
7-[2,3-difluoro-4-(2-prop-2-enylquinoxalin-6-yl)phenyl]hept-6-en-2-ol
CID 70263046
(E)-7-[3-fluoro-4-(6-prop-2-enoxynaphthalen-2-yl)phenyl]hept-6-en-2-ol
CID 70261014
7-[6-(4-prop-2-enoxyphenyl)quinazolin-2-yl]hept-6-en-2-ol
CID 70260940
7-[6-(2,3-difluoro-4-prop-2-enoxyphenyl)quinazolin-2-yl]hept-6-en-2-ol
CID 70260867

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol?
The IUPAC name of (E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol (CID 70264495) is (E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol.
What is the SMILES notation for (E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol?
The canonical SMILES for (E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol is C=CCOc1ccc2cc(-c3ccc(/C=C/CCCC(C)O)c(F)c3F)ncc2c1.
What is the InChIKey of (E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol?
The InChIKey is AUKRPXGQEUCMAI-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H25F2NO2/c1-3-13-30-21-11-9-19-15-23(28-16-20(19)14-21)22-12-10-18(24(26)25(22)27)8-6-4-5-7-17(2)29/h3,6,8-12,14-17,29H,1,4-5,7,13H2,2H3/b8-6+.
What are the key properties of (E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol?
(E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol has a molecular weight of 409.48 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol is sourced from PubChem (CID 70264495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).