(E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol

C21H23F2NO2 — CID 70264356

IUPAC(E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol
SMILESC=CCOc1ccc(-c2ccc(/C=C/CCCC(C)O)c(F)c2F)nc1
InChIInChI=1S/C21H23F2NO2/c1-3-13-26-17-10-12-19(24-14-17)18-11-9-16(20(22)21(18)23)8-6-4-5-7-15(2)25/h3,6,8-12,14-15,25H,1,4-5,7,13H2,2H3/b8-6+
InChIKeyQDOUFLPFUSEBLY-SOFGYWHQSA-N
MW359.42 g/mol
LogP5.16
Rot. Bonds9

About (E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol

(E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol (PubChem CID 70264356) has the molecular formula C21H23F2NO2 and a molecular weight of 359.42 g/mol. Its IUPAC name is (E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol.

Molecular Properties

Compound Name(E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol
PubChem CID70264356
Molecular FormulaC21H23F2NO2
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name(E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol
SMILESC=CCOc1ccc(-c2ccc(/C=C/CCCC(C)O)c(F)c2F)nc1
InChIInChI=1S/C21H23F2NO2/c1-3-13-26-17-10-12-19(24-14-17)18-11-9-16(20(22)21(18)23)8-6-4-5-7-15(2)25/h3,6,8-12,14-15,25H,1,4-5,7,13H2,2H3/b8-6+
InChIKeyQDOUFLPFUSEBLY-SOFGYWHQSA-N
XLogP5.16
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.42
LogP ≤ 55.16
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-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol
CID 70264361
(E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol
CID 70264495
7-[2,3-difluoro-4-(6-prop-2-enoxyquinolin-2-yl)phenyl]hept-6-en-2-ol
CID 70260925
(E)-7-[6-(2-fluoro-4-prop-2-enoxyphenyl)-3-pyridinyl]hept-6-en-2-ol
CID 70265240
7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
CID 70260796
7-[4-[6-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-pyridinyl]phenyl]hept-6-en-2-ol
CID 70260643
7-[4-[6-(2-fluoro-4-prop-2-enoxyphenyl)-3-pyridinyl]phenyl]hept-6-en-2-ol
CID 70261199
2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol
CID 19352710
(E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263832
7-(6-prop-2-enoxyquinoxalin-2-yl)hept-6-en-2-ol
CID 70263963
7-[2,3-difluoro-4-(2-prop-2-enylquinoxalin-6-yl)phenyl]hept-6-en-2-ol
CID 70263046
4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol
CID 22354182

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol?
The IUPAC name of (E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol (CID 70264356) is (E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol.
What is the SMILES notation for (E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol?
The canonical SMILES for (E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol is C=CCOc1ccc(-c2ccc(/C=C/CCCC(C)O)c(F)c2F)nc1.
What is the InChIKey of (E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol?
The InChIKey is QDOUFLPFUSEBLY-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H23F2NO2/c1-3-13-26-17-10-12-19(24-14-17)18-11-9-16(20(22)21(18)23)8-6-4-5-7-15(2)25/h3,6,8-12,14-15,25H,1,4-5,7,13H2,2H3/b8-6+.
What are the key properties of (E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol?
(E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol has a molecular weight of 359.42 g/mol, XLogP of 5.16, 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-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol is sourced from PubChem (CID 70264356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).