(2-acetyl-1H-imidazol-5-yl)methyl 2,4,6-trimethylbenzoate

C16H18N2O3 — CID 71105131

IUPAC(2-acetyl-1H-imidazol-5-yl)methyl 2,4,6-trimethylbenzoate
SMILESCC(=O)c1ncc(COC(=O)c2c(C)cc(C)cc2C)[nH]1
InChIInChI=1S/C16H18N2O3/c1-9-5-10(2)14(11(3)6-9)16(20)21-8-13-7-17-15(18-13)12(4)19/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyYYCKWMQZWQLPCS-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.89
Rot. Bonds4

About (2-acetyl-1H-imidazol-5-yl)methyl 2,4,6-trimethylbenzoate

(2-acetyl-1H-imidazol-5-yl)methyl 2,4,6-trimethylbenzoate (PubChem CID 71105131) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2-acetyl-1H-imidazol-5-yl)methyl 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name(2-acetyl-1H-imidazol-5-yl)methyl 2,4,6-trimethylbenzoate
PubChem CID71105131
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(2-acetyl-1H-imidazol-5-yl)methyl 2,4,6-trimethylbenzoate
SMILESCC(=O)c1ncc(COC(=O)c2c(C)cc(C)cc2C)[nH]1
InChIInChI=1S/C16H18N2O3/c1-9-5-10(2)14(11(3)6-9)16(20)21-8-13-7-17-15(18-13)12(4)19/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyYYCKWMQZWQLPCS-UHFFFAOYSA-N
XLogP2.89
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-acetyl-1H-imidazol-5-yl)methyl 2,4,6-trimethylbenzoate?
The IUPAC name of (2-acetyl-1H-imidazol-5-yl)methyl 2,4,6-trimethylbenzoate (CID 71105131) is (2-acetyl-1H-imidazol-5-yl)methyl 2,4,6-trimethylbenzoate.
What is the SMILES notation for (2-acetyl-1H-imidazol-5-yl)methyl 2,4,6-trimethylbenzoate?
The canonical SMILES for (2-acetyl-1H-imidazol-5-yl)methyl 2,4,6-trimethylbenzoate is CC(=O)c1ncc(COC(=O)c2c(C)cc(C)cc2C)[nH]1.
What is the InChIKey of (2-acetyl-1H-imidazol-5-yl)methyl 2,4,6-trimethylbenzoate?
The InChIKey is YYCKWMQZWQLPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-9-5-10(2)14(11(3)6-9)16(20)21-8-13-7-17-15(18-13)12(4)19/h5-7H,8H2,1-4H3,(H,17,18).
What are the key properties of (2-acetyl-1H-imidazol-5-yl)methyl 2,4,6-trimethylbenzoate?
(2-acetyl-1H-imidazol-5-yl)methyl 2,4,6-trimethylbenzoate has a molecular weight of 286.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-1H-imidazol-5-yl)methyl 2,4,6-trimethylbenzoate is sourced from PubChem (CID 71105131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).