methyl 4-[4-phenyl-5-(2-prop-2-enoxyphenyl)imidazol-1-yl]butanoate

C23H24N2O3 — CID 50953356

IUPACmethyl 4-[4-phenyl-5-(2-prop-2-enoxyphenyl)imidazol-1-yl]butanoate
SMILESC=CCOc1ccccc1-c1c(-c2ccccc2)ncn1CCCC(=O)OC
InChIInChI=1S/C23H24N2O3/c1-3-16-28-20-13-8-7-12-19(20)23-22(18-10-5-4-6-11-18)24-17-25(23)15-9-14-21(26)27-2/h3-8,10-13,17H,1,9,14-16H2,2H3
InChIKeyBBLFAPQKKZQGRI-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.74
Rot. Bonds9

About methyl 4-[4-phenyl-5-(2-prop-2-enoxyphenyl)imidazol-1-yl]butanoate

methyl 4-[4-phenyl-5-(2-prop-2-enoxyphenyl)imidazol-1-yl]butanoate (PubChem CID 50953356) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 4-[4-phenyl-5-(2-prop-2-enoxyphenyl)imidazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-phenyl-5-(2-prop-2-enoxyphenyl)imidazol-1-yl]butanoate
PubChem CID50953356
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Namemethyl 4-[4-phenyl-5-(2-prop-2-enoxyphenyl)imidazol-1-yl]butanoate
SMILESC=CCOc1ccccc1-c1c(-c2ccccc2)ncn1CCCC(=O)OC
InChIInChI=1S/C23H24N2O3/c1-3-16-28-20-13-8-7-12-19(20)23-22(18-10-5-4-6-11-18)24-17-25(23)15-9-14-21(26)27-2/h3-8,10-13,17H,1,9,14-16H2,2H3
InChIKeyBBLFAPQKKZQGRI-UHFFFAOYSA-N
XLogP4.74
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-phenyl-5-(2-prop-2-enoxyphenyl)imidazol-1-yl]butanoate?
The IUPAC name of methyl 4-[4-phenyl-5-(2-prop-2-enoxyphenyl)imidazol-1-yl]butanoate (CID 50953356) is methyl 4-[4-phenyl-5-(2-prop-2-enoxyphenyl)imidazol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-phenyl-5-(2-prop-2-enoxyphenyl)imidazol-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-phenyl-5-(2-prop-2-enoxyphenyl)imidazol-1-yl]butanoate is C=CCOc1ccccc1-c1c(-c2ccccc2)ncn1CCCC(=O)OC.
What is the InChIKey of methyl 4-[4-phenyl-5-(2-prop-2-enoxyphenyl)imidazol-1-yl]butanoate?
The InChIKey is BBLFAPQKKZQGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-3-16-28-20-13-8-7-12-19(20)23-22(18-10-5-4-6-11-18)24-17-25(23)15-9-14-21(26)27-2/h3-8,10-13,17H,1,9,14-16H2,2H3.
What are the key properties of methyl 4-[4-phenyl-5-(2-prop-2-enoxyphenyl)imidazol-1-yl]butanoate?
methyl 4-[4-phenyl-5-(2-prop-2-enoxyphenyl)imidazol-1-yl]butanoate has a molecular weight of 376.46 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-phenyl-5-(2-prop-2-enoxyphenyl)imidazol-1-yl]butanoate is sourced from PubChem (CID 50953356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).