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

C27H28FNO2 — CID 70260710

IUPAC(E)-7-[4-[5-(2-fluoro-4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)O)cc3)nc2)c(F)c1
InChIInChI=1S/C27H28FNO2/c1-3-17-31-24-14-15-25(26(28)18-24)23-13-16-27(29-19-23)22-11-9-21(10-12-22)8-6-4-5-7-20(2)30/h3,6,8-16,18-20,30H,1,4-5,7,17H2,2H3/b8-6+
InChIKeyZTECFOPOALJWBF-SOFGYWHQSA-N
MW417.52 g/mol
LogP6.68
Rot. Bonds10

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

(E)-7-[4-[5-(2-fluoro-4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol (PubChem CID 70260710) has the molecular formula C27H28FNO2 and a molecular weight of 417.52 g/mol. Its IUPAC name is (E)-7-[4-[5-(2-fluoro-4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol.

Molecular Properties

Compound Name(E)-7-[4-[5-(2-fluoro-4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
PubChem CID70260710
Molecular FormulaC27H28FNO2
Molecular Weight417.52 g/mol
Exact Mass417.21
IUPAC Name(E)-7-[4-[5-(2-fluoro-4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)O)cc3)nc2)c(F)c1
InChIInChI=1S/C27H28FNO2/c1-3-17-31-24-14-15-25(26(28)18-24)23-13-16-27(29-19-23)22-11-9-21(10-12-22)8-6-4-5-7-20(2)30/h3,6,8-16,18-20,30H,1,4-5,7,17H2,2H3/b8-6+
InChIKeyZTECFOPOALJWBF-SOFGYWHQSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[5-(2-fluoro-4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol?
The IUPAC name of (E)-7-[4-[5-(2-fluoro-4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol (CID 70260710) is (E)-7-[4-[5-(2-fluoro-4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol.
What is the SMILES notation for (E)-7-[4-[5-(2-fluoro-4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol?
The canonical SMILES for (E)-7-[4-[5-(2-fluoro-4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol is C=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)O)cc3)nc2)c(F)c1.
What is the InChIKey of (E)-7-[4-[5-(2-fluoro-4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol?
The InChIKey is ZTECFOPOALJWBF-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H28FNO2/c1-3-17-31-24-14-15-25(26(28)18-24)23-13-16-27(29-19-23)22-11-9-21(10-12-22)8-6-4-5-7-20(2)30/h3,6,8-16,18-20,30H,1,4-5,7,17H2,2H3/b8-6+.
What are the key properties of (E)-7-[4-[5-(2-fluoro-4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol?
(E)-7-[4-[5-(2-fluoro-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 (E)-7-[4-[5-(2-fluoro-4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol is sourced from PubChem (CID 70260710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).