7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol

C27H28FNO2 — CID 70260796

IUPAC7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C=CCCCC(C)O)c(F)c3)nc2)cc1
InChIInChI=1S/C27H28FNO2/c1-3-17-31-25-14-11-21(12-15-25)24-13-16-27(29-19-24)23-10-9-22(26(28)18-23)8-6-4-5-7-20(2)30/h3,6,8-16,18-20,30H,1,4-5,7,17H2,2H3
InChIKeyXNCMOADDHXIFFA-UHFFFAOYSA-N
MW417.52 g/mol
LogP6.68
Rot. Bonds10

About 7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol

7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol (PubChem CID 70260796) has the molecular formula C27H28FNO2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol.

Molecular Properties

Compound Name7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
PubChem CID70260796
Molecular FormulaC27H28FNO2
Molecular Weight417.52 g/mol
Exact Mass417.21
IUPAC Name7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C=CCCCC(C)O)c(F)c3)nc2)cc1
InChIInChI=1S/C27H28FNO2/c1-3-17-31-25-14-11-21(12-15-25)24-13-16-27(29-19-24)23-10-9-22(26(28)18-23)8-6-4-5-7-20(2)30/h3,6,8-16,18-20,30H,1,4-5,7,17H2,2H3
InChIKeyXNCMOADDHXIFFA-UHFFFAOYSA-N
XLogP6.68
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 56.68
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-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol
CID 70265270
7-[2-fluoro-4-[4-(5-prop-2-enyl-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol
CID 70262711
(E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263832
7-[4-[6-(2-fluoro-4-prop-2-enoxyphenyl)-3-pyridinyl]phenyl]hept-6-en-2-ol
CID 70261199
(E)-7-[6-(6-prop-2-enoxynaphthalen-2-yl)-3-pyridinyl]hept-6-en-2-ol
CID 70260765
(E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol
CID 70264356
7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol
CID 70264361
(E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol
CID 70265319
(E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol
CID 70264495
7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol
CID 70262851
7-[5-(6-prop-2-enoxynaphthalen-2-yl)-2-pyridinyl]hept-6-en-2-ol
CID 70265197
4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol
CID 19352655

Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol?
The IUPAC name of 7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol (CID 70260796) is 7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol.
What is the SMILES notation for 7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol?
The canonical SMILES for 7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol is C=CCOc1ccc(-c2ccc(-c3ccc(C=CCCCC(C)O)c(F)c3)nc2)cc1.
What is the InChIKey of 7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol?
The InChIKey is XNCMOADDHXIFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO2/c1-3-17-31-25-14-11-21(12-15-25)24-13-16-27(29-19-24)23-10-9-22(26(28)18-23)8-6-4-5-7-20(2)30/h3,6,8-16,18-20,30H,1,4-5,7,17H2,2H3.
What are the key properties of 7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol?
7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol has a molecular weight of 417.52 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol is sourced from PubChem (CID 70260796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).