3-[(1S)-1-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one

C28H24BrFN4O4 — CID 90991863

IUPAC3-[(1S)-1-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one
SMILESO=c1[nH]c(-c2ccc(OCCO)cc2)c(O)n1[C@@H](Cc1ccccc1)c1ncc(-c2ccc(Br)c(F)c2)[nH]1
InChIInChI=1S/C28H24BrFN4O4/c29-21-11-8-19(15-22(21)30)23-16-31-26(32-23)24(14-17-4-2-1-3-5-17)34-27(36)25(33-28(34)37)18-6-9-20(10-7-18)38-13-12-35/h1-11,15-16,24,35-36H,12-14H2,(H,31,32)(H,33,37)/t24-/m0/s1
InChIKeyROXHVXUHIKWMQE-DEOSSOPVSA-N
MW579.43 g/mol
LogP5.04
Rot. Bonds9

About 3-[(1S)-1-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one

3-[(1S)-1-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one (PubChem CID 90991863) has the molecular formula C28H24BrFN4O4 and a molecular weight of 579.43 g/mol. Its IUPAC name is 3-[(1S)-1-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[(1S)-1-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one
PubChem CID90991863
Molecular FormulaC28H24BrFN4O4
Molecular Weight579.43 g/mol
Exact Mass578.10
IUPAC Name3-[(1S)-1-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one
SMILESO=c1[nH]c(-c2ccc(OCCO)cc2)c(O)n1[C@@H](Cc1ccccc1)c1ncc(-c2ccc(Br)c(F)c2)[nH]1
InChIInChI=1S/C28H24BrFN4O4/c29-21-11-8-19(15-22(21)30)23-16-31-26(32-23)24(14-17-4-2-1-3-5-17)34-27(36)25(33-28(34)37)18-6-9-20(10-7-18)38-13-12-35/h1-11,15-16,24,35-36H,12-14H2,(H,31,32)(H,33,37)/t24-/m0/s1
InChIKeyROXHVXUHIKWMQE-DEOSSOPVSA-N
XLogP5.04
TPSA116.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.43
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one?
The IUPAC name of 3-[(1S)-1-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one (CID 90991863) is 3-[(1S)-1-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[(1S)-1-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[(1S)-1-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one is O=c1[nH]c(-c2ccc(OCCO)cc2)c(O)n1[C@@H](Cc1ccccc1)c1ncc(-c2ccc(Br)c(F)c2)[nH]1.
What is the InChIKey of 3-[(1S)-1-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one?
The InChIKey is ROXHVXUHIKWMQE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H24BrFN4O4/c29-21-11-8-19(15-22(21)30)23-16-31-26(32-23)24(14-17-4-2-1-3-5-17)34-27(36)25(33-28(34)37)18-6-9-20(10-7-18)38-13-12-35/h1-11,15-16,24,35-36H,12-14H2,(H,31,32)(H,33,37)/t24-/m0/s1.
What are the key properties of 3-[(1S)-1-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one?
3-[(1S)-1-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one has a molecular weight of 579.43 g/mol, XLogP of 5.04, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-1H-imidazol-2-one is sourced from PubChem (CID 90991863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).