4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane

C24H27N3O3 — CID 142544647

IUPAC4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane
SMILESCC.COc1cc(C#N)ccc1OCCOc1cccc(-n2ccnc2C2CC2)c1
InChIInChI=1S/C22H21N3O3.C2H6/c1-26-21-13-16(15-23)5-8-20(21)28-12-11-27-19-4-2-3-18(14-19)25-10-9-24-22(25)17-6-7-17;1-2/h2-5,8-10,13-14,17H,6-7,11-12H2,1H3;1-2H3
InChIKeyABRUFPXIDHXHBR-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.11
Rot. Bonds8

About 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane

4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane (PubChem CID 142544647) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane.

Molecular Properties

Compound Name4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane
PubChem CID142544647
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane
SMILESCC.COc1cc(C#N)ccc1OCCOc1cccc(-n2ccnc2C2CC2)c1
InChIInChI=1S/C22H21N3O3.C2H6/c1-26-21-13-16(15-23)5-8-20(21)28-12-11-27-19-4-2-3-18(14-19)25-10-9-24-22(25)17-6-7-17;1-2/h2-5,8-10,13-14,17H,6-7,11-12H2,1H3;1-2H3
InChIKeyABRUFPXIDHXHBR-UHFFFAOYSA-N
XLogP5.11
TPSA69.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane
CID 142544641
4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile
CID 138486313
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile
CID 138471277
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CID 105343210
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
4-methoxy-3-[2-(4-phenylphenoxy)ethoxy]benzonitrile
CID 20992555
3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile
CID 56925899
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile
CID 91656529
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane?
The IUPAC name of 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane (CID 142544647) is 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane.
What is the SMILES notation for 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane?
The canonical SMILES for 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane is CC.COc1cc(C#N)ccc1OCCOc1cccc(-n2ccnc2C2CC2)c1.
What is the InChIKey of 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane?
The InChIKey is ABRUFPXIDHXHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3.C2H6/c1-26-21-13-16(15-23)5-8-20(21)28-12-11-27-19-4-2-3-18(14-19)25-10-9-24-22(25)17-6-7-17;1-2/h2-5,8-10,13-14,17H,6-7,11-12H2,1H3;1-2H3.
What are the key properties of 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane?
4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane has a molecular weight of 405.50 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane is sourced from PubChem (CID 142544647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).