4-[(2S)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-methoxybenzonitrile

C23H23N3O3 — CID 138471307

IUPAC4-[(2S)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1O[C@@H](C)COc1cccc(-n2ccnc2C2CC2)c1
InChIInChI=1S/C23H23N3O3/c1-16(29-21-9-6-17(14-24)12-22(21)27-2)15-28-20-5-3-4-19(13-20)26-11-10-25-23(26)18-7-8-18/h3-6,9-13,16,18H,7-8,15H2,1-2H3/t16-/m0/s1
InChIKeyYZFFTLDUCWKOOJ-INIZCTEOSA-N
MW389.46 g/mol
LogP4.48
Rot. Bonds8

About 4-[(2S)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-methoxybenzonitrile

4-[(2S)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-methoxybenzonitrile (PubChem CID 138471307) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[(2S)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2S)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-methoxybenzonitrile
PubChem CID138471307
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name4-[(2S)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1O[C@@H](C)COc1cccc(-n2ccnc2C2CC2)c1
InChIInChI=1S/C23H23N3O3/c1-16(29-21-9-6-17(14-24)12-22(21)27-2)15-28-20-5-3-4-19(13-20)26-11-10-25-23(26)18-7-8-18/h3-6,9-13,16,18H,7-8,15H2,1-2H3/t16-/m0/s1
InChIKeyYZFFTLDUCWKOOJ-INIZCTEOSA-N
XLogP4.48
TPSA69.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[3-(2-Cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
CID 138471311
3-Chloro-4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
CID 138471318
3-Chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
CID 138471352
3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471365
3-Methoxy-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
CID 138471402
4-[(2R)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-fluorobenzonitrile
CID 138471422
4-(2-((2-(2-cyclopropyl-1H-imidazol-1-yl)pyridin-4-yl)oxy)ethoxy)-3-fluorobenzonitrile
CID 138471398
1-(3,4,5-Trimethoxyphenyl)-2-(4-methoxyphenyl)-1H-imidazole
CID 11233092
Isonaamine C
CID 5324778
4-(2-(4-fluoro-3-(2-methyl-1H-imidazol-1-yl)phenoxy)ethoxy) benzonitrile
CID 138471289
5-fluoro-2-(2-(3-(2-methyl-1H-imidazol-1-yl)phenoxy)ethoxy) benzonitrile
CID 138471310
4-((1-(3-(2-cyclopropyl-1H-imidazol-1-yl)phenoxy)propan-2-yl)oxy)-3-fluorobenzonitrile
CID 138471315

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-methoxybenzonitrile?
The IUPAC name of 4-[(2S)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-methoxybenzonitrile (CID 138471307) is 4-[(2S)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(2S)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-methoxybenzonitrile?
The canonical SMILES for 4-[(2S)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-methoxybenzonitrile is COc1cc(C#N)ccc1O[C@@H](C)COc1cccc(-n2ccnc2C2CC2)c1.
What is the InChIKey of 4-[(2S)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-methoxybenzonitrile?
The InChIKey is YZFFTLDUCWKOOJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-16(29-21-9-6-17(14-24)12-22(21)27-2)15-28-20-5-3-4-19(13-20)26-11-10-25-23(26)18-7-8-18/h3-6,9-13,16,18H,7-8,15H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[(2S)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-methoxybenzonitrile?
4-[(2S)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-methoxybenzonitrile has a molecular weight of 389.46 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-methoxybenzonitrile is sourced from PubChem (CID 138471307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).