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

C28H29FO2 — CID 70265319

IUPAC(E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)O)cc3)c(F)c2)cc1
InChIInChI=1S/C28H29FO2/c1-3-19-31-26-16-13-23(14-17-26)25-15-18-27(28(29)20-25)24-11-9-22(10-12-24)8-6-4-5-7-21(2)30/h3,6,8-18,20-21,30H,1,4-5,7,19H2,2H3/b8-6+
InChIKeyKCSRYEWOQIDCJD-SOFGYWHQSA-N
MW416.54 g/mol
LogP7.29
Rot. Bonds10

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

(E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol (PubChem CID 70265319) has the molecular formula C28H29FO2 and a molecular weight of 416.54 g/mol. Its IUPAC name is (E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol.

Molecular Properties

Compound Name(E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol
PubChem CID70265319
Molecular FormulaC28H29FO2
Molecular Weight416.54 g/mol
Exact Mass416.22
IUPAC Name(E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)O)cc3)c(F)c2)cc1
InChIInChI=1S/C28H29FO2/c1-3-19-31-26-16-13-23(14-17-26)25-15-18-27(28(29)20-25)24-11-9-22(10-12-24)8-6-4-5-7-21(2)30/h3,6,8-18,20-21,30H,1,4-5,7,19H2,2H3/b8-6+
InChIKeyKCSRYEWOQIDCJD-SOFGYWHQSA-N
XLogP7.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 57.29
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

(E)-7-[3-fluoro-4-(6-prop-2-enoxynaphthalen-2-yl)phenyl]hept-6-en-2-ol
CID 70261014
7-[4-[6-(2-fluoro-4-prop-2-enoxyphenyl)-3-pyridinyl]phenyl]hept-6-en-2-ol
CID 70261199
7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol
CID 70262851
(E)-7-[4-(6-prop-2-enoxynaphthalen-2-yl)phenyl]hept-6-en-2-ol
CID 70264367
7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol
CID 70263223
(E)-7-[6-(2-fluoro-4-prop-2-enoxyphenyl)-3-pyridinyl]hept-6-en-2-ol
CID 70265240
2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene
CID 70260699
(E)-7-[4-(2-fluoro-4-prop-2-enylphenyl)phenyl]hept-6-en-2-ol
CID 70263936
(E)-7-[3-fluoro-4-(6-prop-2-enoxy-3-pyridinyl)phenyl]hept-6-en-2-ol
CID 70313141
(E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263832
7-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol
CID 70262934
7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
CID 70260796

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol?
The IUPAC name of (E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol (CID 70265319) is (E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol.
What is the SMILES notation for (E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol?
The canonical SMILES for (E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol is C=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)O)cc3)c(F)c2)cc1.
What is the InChIKey of (E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol?
The InChIKey is KCSRYEWOQIDCJD-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H29FO2/c1-3-19-31-26-16-13-23(14-17-26)25-15-18-27(28(29)20-25)24-11-9-22(10-12-24)8-6-4-5-7-21(2)30/h3,6,8-18,20-21,30H,1,4-5,7,19H2,2H3/b8-6+.
What are the key properties of (E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol?
(E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol has a molecular weight of 416.54 g/mol, XLogP of 7.29, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol is sourced from PubChem (CID 70265319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).