(Z,2S)-4-[4-[4-(2-amino-3-hydroxypropoxy)phenyl]phenyl]-4-fluoro-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol

C24H28FN3O4 — CID 164877119

IUPAC(Z,2S)-4-[4-[4-(2-amino-3-hydroxypropoxy)phenyl]phenyl]-4-fluoro-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](/C=C(\F)c1ccc(-c2ccc(OCC(N)CO)cc2)cc1)CO
InChIInChI=1S/C24H28FN3O4/c1-16(31)24-27-10-11-28(24)21(14-30)12-23(25)19-4-2-17(3-5-19)18-6-8-22(9-7-18)32-15-20(26)13-29/h2-12,16,20-21,29-31H,13-15,26H2,1H3/b23-12-/t16-,20?,21-/m0/s1
InChIKeyCUBRZOYIWPYONB-QSCZBQOQSA-N
MW441.50 g/mol
LogP2.85
Rot. Bonds10

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

(Z,2S)-4-[4-[4-(2-amino-3-hydroxypropoxy)phenyl]phenyl]-4-fluoro-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol (PubChem CID 164877119) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is (Z,2S)-4-[4-[4-(2-amino-3-hydroxypropoxy)phenyl]phenyl]-4-fluoro-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(Z,2S)-4-[4-[4-(2-amino-3-hydroxypropoxy)phenyl]phenyl]-4-fluoro-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol
PubChem CID164877119
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Name(Z,2S)-4-[4-[4-(2-amino-3-hydroxypropoxy)phenyl]phenyl]-4-fluoro-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](/C=C(\F)c1ccc(-c2ccc(OCC(N)CO)cc2)cc1)CO
InChIInChI=1S/C24H28FN3O4/c1-16(31)24-27-10-11-28(24)21(14-30)12-23(25)19-4-2-17(3-5-19)18-6-8-22(9-7-18)32-15-20(26)13-29/h2-12,16,20-21,29-31H,13-15,26H2,1H3/b23-12-/t16-,20?,21-/m0/s1
InChIKeyCUBRZOYIWPYONB-QSCZBQOQSA-N
XLogP2.85
TPSA113.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (Z,2S)-4-[4-[4-(2-amino-3-hydroxypropoxy)phenyl]phenyl]-4-fluoro-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol?
The IUPAC name of (Z,2S)-4-[4-[4-(2-amino-3-hydroxypropoxy)phenyl]phenyl]-4-fluoro-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol (CID 164877119) is (Z,2S)-4-[4-[4-(2-amino-3-hydroxypropoxy)phenyl]phenyl]-4-fluoro-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol.
What is the SMILES notation for (Z,2S)-4-[4-[4-(2-amino-3-hydroxypropoxy)phenyl]phenyl]-4-fluoro-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol?
The canonical SMILES for (Z,2S)-4-[4-[4-(2-amino-3-hydroxypropoxy)phenyl]phenyl]-4-fluoro-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol is C[C@H](O)c1nccn1[C@@H](/C=C(\F)c1ccc(-c2ccc(OCC(N)CO)cc2)cc1)CO.
What is the InChIKey of (Z,2S)-4-[4-[4-(2-amino-3-hydroxypropoxy)phenyl]phenyl]-4-fluoro-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol?
The InChIKey is CUBRZOYIWPYONB-QSCZBQOQSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-16(31)24-27-10-11-28(24)21(14-30)12-23(25)19-4-2-17(3-5-19)18-6-8-22(9-7-18)32-15-20(26)13-29/h2-12,16,20-21,29-31H,13-15,26H2,1H3/b23-12-/t16-,20?,21-/m0/s1.
What are the key properties of (Z,2S)-4-[4-[4-(2-amino-3-hydroxypropoxy)phenyl]phenyl]-4-fluoro-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol?
(Z,2S)-4-[4-[4-(2-amino-3-hydroxypropoxy)phenyl]phenyl]-4-fluoro-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol has a molecular weight of 441.50 g/mol, XLogP of 2.85, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-4-[4-[4-(2-amino-3-hydroxypropoxy)phenyl]phenyl]-4-fluoro-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol is sourced from PubChem (CID 164877119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).