4-[1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yloxy]-3-fluorobenzonitrile

C22H20FN3O2 — CID 138471315

IUPAC4-[1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yloxy]-3-fluorobenzonitrile
SMILESCC(COc1cccc(-n2ccnc2C2CC2)c1)Oc1ccc(C#N)cc1F
InChIInChI=1S/C22H20FN3O2/c1-15(28-21-8-5-16(13-24)11-20(21)23)14-27-19-4-2-3-18(12-19)26-10-9-25-22(26)17-6-7-17/h2-5,8-12,15,17H,6-7,14H2,1H3
InChIKeyCNLDJPRZJYYHID-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.61
Rot. Bonds7

About 4-[1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yloxy]-3-fluorobenzonitrile

4-[1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yloxy]-3-fluorobenzonitrile (PubChem CID 138471315) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-[1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yloxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yloxy]-3-fluorobenzonitrile
PubChem CID138471315
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name4-[1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yloxy]-3-fluorobenzonitrile
SMILESCC(COc1cccc(-n2ccnc2C2CC2)c1)Oc1ccc(C#N)cc1F
InChIInChI=1S/C22H20FN3O2/c1-15(28-21-8-5-16(13-24)11-20(21)23)14-27-19-4-2-3-18(12-19)26-10-9-25-22(26)17-6-7-17/h2-5,8-12,15,17H,6-7,14H2,1H3
InChIKeyCNLDJPRZJYYHID-UHFFFAOYSA-N
XLogP4.61
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yloxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yloxy]-3-fluorobenzonitrile (CID 138471315) is 4-[1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yloxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yloxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yloxy]-3-fluorobenzonitrile is CC(COc1cccc(-n2ccnc2C2CC2)c1)Oc1ccc(C#N)cc1F.
What is the InChIKey of 4-[1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yloxy]-3-fluorobenzonitrile?
The InChIKey is CNLDJPRZJYYHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-15(28-21-8-5-16(13-24)11-20(21)23)14-27-19-4-2-3-18(12-19)26-10-9-25-22(26)17-6-7-17/h2-5,8-12,15,17H,6-7,14H2,1H3.
What are the key properties of 4-[1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yloxy]-3-fluorobenzonitrile?
4-[1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yloxy]-3-fluorobenzonitrile has a molecular weight of 377.42 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yloxy]-3-fluorobenzonitrile is sourced from PubChem (CID 138471315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).