2-[5-[2-(cyclopropylmethoxy)-4-ethenylphenyl]-1-methylimidazol-4-yl]-4-ethynylpyridine

C23H21N3O — CID 130453050

IUPAC2-[5-[2-(cyclopropylmethoxy)-4-ethenylphenyl]-1-methylimidazol-4-yl]-4-ethynylpyridine
SMILESC#Cc1ccnc(-c2ncn(C)c2-c2ccc(C=C)cc2OCC2CC2)c1
InChIInChI=1S/C23H21N3O/c1-4-16-8-9-19(21(13-16)27-14-18-6-7-18)23-22(25-15-26(23)3)20-12-17(5-2)10-11-24-20/h2,4,8-13,15,18H,1,6-7,14H2,3H3
InChIKeyJZOYRHFYPXQUBG-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.56
Rot. Bonds6

About 2-[5-[2-(cyclopropylmethoxy)-4-ethenylphenyl]-1-methylimidazol-4-yl]-4-ethynylpyridine

2-[5-[2-(cyclopropylmethoxy)-4-ethenylphenyl]-1-methylimidazol-4-yl]-4-ethynylpyridine (PubChem CID 130453050) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[5-[2-(cyclopropylmethoxy)-4-ethenylphenyl]-1-methylimidazol-4-yl]-4-ethynylpyridine.

Molecular Properties

Compound Name2-[5-[2-(cyclopropylmethoxy)-4-ethenylphenyl]-1-methylimidazol-4-yl]-4-ethynylpyridine
PubChem CID130453050
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name2-[5-[2-(cyclopropylmethoxy)-4-ethenylphenyl]-1-methylimidazol-4-yl]-4-ethynylpyridine
SMILESC#Cc1ccnc(-c2ncn(C)c2-c2ccc(C=C)cc2OCC2CC2)c1
InChIInChI=1S/C23H21N3O/c1-4-16-8-9-19(21(13-16)27-14-18-6-7-18)23-22(25-15-26(23)3)20-12-17(5-2)10-11-24-20/h2,4,8-13,15,18H,1,6-7,14H2,3H3
InChIKeyJZOYRHFYPXQUBG-UHFFFAOYSA-N
XLogP4.56
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(cyclopropylmethoxy)-4-ethenylphenyl]-1-methylimidazol-4-yl]-4-ethynylpyridine?
The IUPAC name of 2-[5-[2-(cyclopropylmethoxy)-4-ethenylphenyl]-1-methylimidazol-4-yl]-4-ethynylpyridine (CID 130453050) is 2-[5-[2-(cyclopropylmethoxy)-4-ethenylphenyl]-1-methylimidazol-4-yl]-4-ethynylpyridine.
What is the SMILES notation for 2-[5-[2-(cyclopropylmethoxy)-4-ethenylphenyl]-1-methylimidazol-4-yl]-4-ethynylpyridine?
The canonical SMILES for 2-[5-[2-(cyclopropylmethoxy)-4-ethenylphenyl]-1-methylimidazol-4-yl]-4-ethynylpyridine is C#Cc1ccnc(-c2ncn(C)c2-c2ccc(C=C)cc2OCC2CC2)c1.
What is the InChIKey of 2-[5-[2-(cyclopropylmethoxy)-4-ethenylphenyl]-1-methylimidazol-4-yl]-4-ethynylpyridine?
The InChIKey is JZOYRHFYPXQUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c1-4-16-8-9-19(21(13-16)27-14-18-6-7-18)23-22(25-15-26(23)3)20-12-17(5-2)10-11-24-20/h2,4,8-13,15,18H,1,6-7,14H2,3H3.
What are the key properties of 2-[5-[2-(cyclopropylmethoxy)-4-ethenylphenyl]-1-methylimidazol-4-yl]-4-ethynylpyridine?
2-[5-[2-(cyclopropylmethoxy)-4-ethenylphenyl]-1-methylimidazol-4-yl]-4-ethynylpyridine has a molecular weight of 355.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(cyclopropylmethoxy)-4-ethenylphenyl]-1-methylimidazol-4-yl]-4-ethynylpyridine is sourced from PubChem (CID 130453050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).