(E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol

C26H33N3O4 — CID 167184768

IUPAC(E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(OCC(CO)N(C)C)cc2)cc1)CO
InChIInChI=1S/C26H33N3O4/c1-19(32)26-27-14-15-29(26)23(16-30)11-6-20-4-7-21(8-5-20)22-9-12-25(13-10-22)33-18-24(17-31)28(2)3/h4-15,19,23-24,30-32H,16-18H2,1-3H3/b11-6+/t19-,23-,24?/m0/s1
InChIKeyIBPRGKCSBQZGES-ZRIMNGKLSA-N
MW451.57 g/mol
LogP3.15
Rot. Bonds11

About (E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol

(E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol (PubChem CID 167184768) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is (E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol
PubChem CID167184768
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name(E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(OCC(CO)N(C)C)cc2)cc1)CO
InChIInChI=1S/C26H33N3O4/c1-19(32)26-27-14-15-29(26)23(16-30)11-6-20-4-7-21(8-5-20)22-9-12-25(13-10-22)33-18-24(17-31)28(2)3/h4-15,19,23-24,30-32H,16-18H2,1-3H3/b11-6+/t19-,23-,24?/m0/s1
InChIKeyIBPRGKCSBQZGES-ZRIMNGKLSA-N
XLogP3.15
TPSA90.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol
CID 167184623
(E)-4-[4-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol
CID 174238170
(E)-5-[4-[4-(2-amino-3-hydroxypropoxy)phenyl]phenyl]-3-[2-(1-hydroxyethyl)imidazol-1-yl]pent-4-en-1-ol
CID 174237195
3-[3-fluoro-4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol
CID 174237023
2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile
CID 170792263
1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one
CID 170792301
(E)-4-[4-[4-[[(1R,2S)-2-aminocyclopropyl]oxymethyl]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol
CID 174237223
(E,2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-[(1-hydroxypropan-2-ylamino)methyl]cyclobutyl]phenyl]phenyl]but-3-en-1-ol
CID 171466891
(4S)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
CID 170792264
(E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol
CID 177227614
(E)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(1,3-oxazol-4-ylmethylamino)cyclobutyl]phenyl]phenyl]but-3-en-1-ol
CID 174232447
3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol
CID 175958747

Frequently Asked Questions

What is the IUPAC name of (E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol?
The IUPAC name of (E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol (CID 167184768) is (E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol.
What is the SMILES notation for (E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol?
The canonical SMILES for (E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol is C[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(OCC(CO)N(C)C)cc2)cc1)CO.
What is the InChIKey of (E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol?
The InChIKey is IBPRGKCSBQZGES-ZRIMNGKLSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-19(32)26-27-14-15-29(26)23(16-30)11-6-20-4-7-21(8-5-20)22-9-12-25(13-10-22)33-18-24(17-31)28(2)3/h4-15,19,23-24,30-32H,16-18H2,1-3H3/b11-6+/t19-,23-,24?/m0/s1.
What are the key properties of (E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol?
(E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol has a molecular weight of 451.57 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol is sourced from PubChem (CID 167184768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).