(E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol

C27H29NO2 — CID 70263832

IUPAC(E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)O)cn3)cc2)cc1
InChIInChI=1S/C27H29NO2/c1-3-19-30-26-16-14-24(15-17-26)23-10-12-25(13-11-23)27-18-9-22(20-28-27)8-6-4-5-7-21(2)29/h3,6,8-18,20-21,29H,1,4-5,7,19H2,2H3/b8-6+
InChIKeyISIFKKKILGLVIE-SOFGYWHQSA-N
MW399.53 g/mol
LogP6.54
Rot. Bonds10

About (E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol

(E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol (PubChem CID 70263832) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is (E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol.

Molecular Properties

Compound Name(E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
PubChem CID70263832
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name(E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)O)cn3)cc2)cc1
InChIInChI=1S/C27H29NO2/c1-3-19-30-26-16-14-24(15-17-26)23-10-12-25(13-11-23)27-18-9-22(20-28-27)8-6-4-5-7-21(2)29/h3,6,8-18,20-21,29H,1,4-5,7,19H2,2H3/b8-6+
InChIKeyISIFKKKILGLVIE-SOFGYWHQSA-N
XLogP6.54
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 56.54
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

(E)-7-[6-(6-prop-2-enoxynaphthalen-2-yl)-3-pyridinyl]hept-6-en-2-ol
CID 70260765
7-[6-[4-(4-prop-2-enylphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263352
7-[2-(4-prop-2-enoxyphenyl)quinolin-6-yl]hept-6-en-2-ol
CID 70262916
7-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol
CID 70262934
2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine
CID 70129649
(E)-7-[6-(2-fluoro-4-prop-2-enoxyphenyl)-3-pyridinyl]hept-6-en-2-ol
CID 70265240
(E)-7-[4-(6-prop-2-enoxynaphthalen-2-yl)phenyl]hept-6-en-2-ol
CID 70264367
7-[4-[6-(2-fluoro-4-prop-2-enoxyphenyl)-3-pyridinyl]phenyl]hept-6-en-2-ol
CID 70261199
(E)-7-[4-(5-prop-2-enyl-2-pyridinyl)phenyl]hept-6-en-2-ol
CID 70264345
7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
CID 70260796
7-[4-[5-(4-prop-2-enylphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
CID 70262911
(E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol
CID 70265319

Frequently Asked Questions

What is the IUPAC name of (E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol?
The IUPAC name of (E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol (CID 70263832) is (E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol.
What is the SMILES notation for (E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol?
The canonical SMILES for (E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol is C=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)O)cn3)cc2)cc1.
What is the InChIKey of (E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol?
The InChIKey is ISIFKKKILGLVIE-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H29NO2/c1-3-19-30-26-16-14-24(15-17-26)23-10-12-25(13-11-23)27-18-9-22(20-28-27)8-6-4-5-7-21(2)29/h3,6,8-18,20-21,29H,1,4-5,7,19H2,2H3/b8-6+.
What are the key properties of (E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol?
(E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol has a molecular weight of 399.53 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol is sourced from PubChem (CID 70263832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).