(E)-4-[4-[4-[[(1R,2S)-2-aminocyclopropyl]oxymethyl]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol

C25H29N3O3 — CID 174237223

IUPAC(E)-4-[4-[4-[[(1R,2S)-2-aminocyclopropyl]oxymethyl]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol
SMILESCC(O)c1nccn1C(/C=C/c1ccc(-c2ccc(CO[C@@H]3C[C@@H]3N)cc2)cc1)CO
InChIInChI=1S/C25H29N3O3/c1-17(30)25-27-12-13-28(25)22(15-29)11-6-18-2-7-20(8-3-18)21-9-4-19(5-10-21)16-31-24-14-23(24)26/h2-13,17,22-24,29-30H,14-16,26H2,1H3/b11-6+/t17?,22?,23-,24+/m0/s1
InChIKeyKNYSECUEMCDQGP-YBFWDUAISA-N
MW419.53 g/mol
LogP3.47
Rot. Bonds9

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

(E)-4-[4-[4-[[(1R,2S)-2-aminocyclopropyl]oxymethyl]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol (PubChem CID 174237223) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (E)-4-[4-[4-[[(1R,2S)-2-aminocyclopropyl]oxymethyl]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(E)-4-[4-[4-[[(1R,2S)-2-aminocyclopropyl]oxymethyl]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol
PubChem CID174237223
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(E)-4-[4-[4-[[(1R,2S)-2-aminocyclopropyl]oxymethyl]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol
SMILESCC(O)c1nccn1C(/C=C/c1ccc(-c2ccc(CO[C@@H]3C[C@@H]3N)cc2)cc1)CO
InChIInChI=1S/C25H29N3O3/c1-17(30)25-27-12-13-28(25)22(15-29)11-6-18-2-7-20(8-3-18)21-9-4-19(5-10-21)16-31-24-14-23(24)26/h2-13,17,22-24,29-30H,14-16,26H2,1H3/b11-6+/t17?,22?,23-,24+/m0/s1
InChIKeyKNYSECUEMCDQGP-YBFWDUAISA-N
XLogP3.47
TPSA93.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
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,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
(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
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
(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)-4-[4-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol
CID 174238170
(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
(E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol
CID 177227614
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
3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide
CID 164877066
3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1H-imidazol-5-ylmethyl)cyclobutane-1-carboxamide
CID 167184648

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[4-[[(1R,2S)-2-aminocyclopropyl]oxymethyl]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol?
The IUPAC name of (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) is (E)-4-[4-[4-[[(1R,2S)-2-aminocyclopropyl]oxymethyl]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol.
What is the SMILES notation for (E)-4-[4-[4-[[(1R,2S)-2-aminocyclopropyl]oxymethyl]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol?
The canonical SMILES for (E)-4-[4-[4-[[(1R,2S)-2-aminocyclopropyl]oxymethyl]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol is CC(O)c1nccn1C(/C=C/c1ccc(-c2ccc(CO[C@@H]3C[C@@H]3N)cc2)cc1)CO.
What is the InChIKey of (E)-4-[4-[4-[[(1R,2S)-2-aminocyclopropyl]oxymethyl]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol?
The InChIKey is KNYSECUEMCDQGP-YBFWDUAISA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17(30)25-27-12-13-28(25)22(15-29)11-6-18-2-7-20(8-3-18)21-9-4-19(5-10-21)16-31-24-14-23(24)26/h2-13,17,22-24,29-30H,14-16,26H2,1H3/b11-6+/t17?,22?,23-,24+/m0/s1.
What are the key properties of (E)-4-[4-[4-[[(1R,2S)-2-aminocyclopropyl]oxymethyl]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol?
(E)-4-[4-[4-[[(1R,2S)-2-aminocyclopropyl]oxymethyl]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol has a molecular weight of 419.53 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[4-[[(1R,2S)-2-aminocyclopropyl]oxymethyl]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol is sourced from PubChem (CID 174237223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).