phenyl 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoate

C22H22N2O4 — CID 90144841

IUPACphenyl 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoate
SMILESCOCCn1cc(C(C)=O)nc1-c1ccc(C)cc1C(=O)Oc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-15-9-10-18(19(13-15)22(26)28-17-7-5-4-6-8-17)21-23-20(16(2)25)14-24(21)11-12-27-3/h4-10,13-14H,11-12H2,1-3H3
InChIKeyCCQMXGGPEWZRCQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.93
Rot. Bonds7

About phenyl 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoate

phenyl 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoate (PubChem CID 90144841) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is phenyl 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoate.

Molecular Properties

Compound Namephenyl 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoate
PubChem CID90144841
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namephenyl 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoate
SMILESCOCCn1cc(C(C)=O)nc1-c1ccc(C)cc1C(=O)Oc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-15-9-10-18(19(13-15)22(26)28-17-7-5-4-6-8-17)21-23-20(16(2)25)14-24(21)11-12-27-3/h4-10,13-14H,11-12H2,1-3H3
InChIKeyCCQMXGGPEWZRCQ-UHFFFAOYSA-N
XLogP3.93
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoate?
The IUPAC name of phenyl 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoate (CID 90144841) is phenyl 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoate.
What is the SMILES notation for phenyl 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoate?
The canonical SMILES for phenyl 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoate is COCCn1cc(C(C)=O)nc1-c1ccc(C)cc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoate?
The InChIKey is CCQMXGGPEWZRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-15-9-10-18(19(13-15)22(26)28-17-7-5-4-6-8-17)21-23-20(16(2)25)14-24(21)11-12-27-3/h4-10,13-14H,11-12H2,1-3H3.
What are the key properties of phenyl 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoate?
phenyl 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoate has a molecular weight of 378.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoate is sourced from PubChem (CID 90144841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).