1-[(2S)-2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-phenylphenoxy)ethanone

C28H27N3O2 — CID 52941183

IUPAC1-[(2S)-2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-phenylphenoxy)ethanone
SMILESCc1ccccc1-c1cnc([C@@H]2CCCN2C(=O)COc2ccc(-c3ccccc3)cc2)[nH]1
InChIInChI=1S/C28H27N3O2/c1-20-8-5-6-11-24(20)25-18-29-28(30-25)26-12-7-17-31(26)27(32)19-33-23-15-13-22(14-16-23)21-9-3-2-4-10-21/h2-6,8-11,13-16,18,26H,7,12,17,19H2,1H3,(H,29,30)/t26-/m0/s1
InChIKeyQVTFDJHBGIVHJL-SANMLTNESA-N
MW437.54 g/mol
LogP5.79
Rot. Bonds6

About 1-[(2S)-2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-phenylphenoxy)ethanone

1-[(2S)-2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-phenylphenoxy)ethanone (PubChem CID 52941183) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-phenylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-phenylphenoxy)ethanone
PubChem CID52941183
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name1-[(2S)-2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-phenylphenoxy)ethanone
SMILESCc1ccccc1-c1cnc([C@@H]2CCCN2C(=O)COc2ccc(-c3ccccc3)cc2)[nH]1
InChIInChI=1S/C28H27N3O2/c1-20-8-5-6-11-24(20)25-18-29-28(30-25)26-12-7-17-31(26)27(32)19-33-23-15-13-22(14-16-23)21-9-3-2-4-10-21/h2-6,8-11,13-16,18,26H,7,12,17,19H2,1H3,(H,29,30)/t26-/m0/s1
InChIKeyQVTFDJHBGIVHJL-SANMLTNESA-N
XLogP5.79
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-phenylphenoxy)ethanone?
The IUPAC name of 1-[(2S)-2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-phenylphenoxy)ethanone (CID 52941183) is 1-[(2S)-2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-phenylphenoxy)ethanone.
What is the SMILES notation for 1-[(2S)-2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-phenylphenoxy)ethanone?
The canonical SMILES for 1-[(2S)-2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-phenylphenoxy)ethanone is Cc1ccccc1-c1cnc([C@@H]2CCCN2C(=O)COc2ccc(-c3ccccc3)cc2)[nH]1.
What is the InChIKey of 1-[(2S)-2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-phenylphenoxy)ethanone?
The InChIKey is QVTFDJHBGIVHJL-SANMLTNESA-N. The full InChI is InChI=1S/C28H27N3O2/c1-20-8-5-6-11-24(20)25-18-29-28(30-25)26-12-7-17-31(26)27(32)19-33-23-15-13-22(14-16-23)21-9-3-2-4-10-21/h2-6,8-11,13-16,18,26H,7,12,17,19H2,1H3,(H,29,30)/t26-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-phenylphenoxy)ethanone?
1-[(2S)-2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-phenylphenoxy)ethanone has a molecular weight of 437.54 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-(2-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-phenylphenoxy)ethanone is sourced from PubChem (CID 52941183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).