(E)-5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-3-ylpent-4-en-1-ol;hydrochloride

C26H30BrClN2O2 — CID 134146639

IUPAC(E)-5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-3-ylpent-4-en-1-ol;hydrochloride
SMILESCN(C)CCOc1ccc(/C(=C(/CCCO)c2cccnc2)c2ccc(Br)cc2)cc1.Cl
InChIInChI=1S/C26H29BrN2O2.ClH/c1-29(2)16-18-31-24-13-9-21(10-14-24)26(20-7-11-23(27)12-8-20)25(6-4-17-30)22-5-3-15-28-19-22;/h3,5,7-15,19,30H,4,6,16-18H2,1-2H3;1H/b26-25-;
InChIKeyUUDDNYNDVOQDSG-OQKDUQJOSA-N
MW517.90 g/mol
LogP5.94
Rot. Bonds10

About (E)-5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-3-ylpent-4-en-1-ol;hydrochloride

(E)-5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-3-ylpent-4-en-1-ol;hydrochloride (PubChem CID 134146639) has the molecular formula C26H30BrClN2O2 and a molecular weight of 517.90 g/mol. Its IUPAC name is (E)-5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-3-ylpent-4-en-1-ol;hydrochloride.

Molecular Properties

Compound Name(E)-5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-3-ylpent-4-en-1-ol;hydrochloride
PubChem CID134146639
Molecular FormulaC26H30BrClN2O2
Molecular Weight517.90 g/mol
Exact Mass516.12
IUPAC Name(E)-5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-3-ylpent-4-en-1-ol;hydrochloride
SMILESCN(C)CCOc1ccc(/C(=C(/CCCO)c2cccnc2)c2ccc(Br)cc2)cc1.Cl
InChIInChI=1S/C26H29BrN2O2.ClH/c1-29(2)16-18-31-24-13-9-21(10-14-24)26(20-7-11-23(27)12-8-20)25(6-4-17-30)22-5-3-15-28-19-22;/h3,5,7-15,19,30H,4,6,16-18H2,1-2H3;1H/b26-25-;
InChIKeyUUDDNYNDVOQDSG-OQKDUQJOSA-N
XLogP5.94
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.90
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-3-ylpent-4-en-1-ol;hydrochloride?
The IUPAC name of (E)-5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-3-ylpent-4-en-1-ol;hydrochloride (CID 134146639) is (E)-5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-3-ylpent-4-en-1-ol;hydrochloride.
What is the SMILES notation for (E)-5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-3-ylpent-4-en-1-ol;hydrochloride?
The canonical SMILES for (E)-5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-3-ylpent-4-en-1-ol;hydrochloride is CN(C)CCOc1ccc(/C(=C(/CCCO)c2cccnc2)c2ccc(Br)cc2)cc1.Cl.
What is the InChIKey of (E)-5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-3-ylpent-4-en-1-ol;hydrochloride?
The InChIKey is UUDDNYNDVOQDSG-OQKDUQJOSA-N. The full InChI is InChI=1S/C26H29BrN2O2.ClH/c1-29(2)16-18-31-24-13-9-21(10-14-24)26(20-7-11-23(27)12-8-20)25(6-4-17-30)22-5-3-15-28-19-22;/h3,5,7-15,19,30H,4,6,16-18H2,1-2H3;1H/b26-25-;.
What are the key properties of (E)-5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-3-ylpent-4-en-1-ol;hydrochloride?
(E)-5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-3-ylpent-4-en-1-ol;hydrochloride has a molecular weight of 517.90 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-3-ylpent-4-en-1-ol;hydrochloride is sourced from PubChem (CID 134146639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).