2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoic acid

C16H18N2O4 — CID 90144842

IUPAC2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoic acid
SMILESCOCCn1cc(C(C)=O)nc1-c1ccc(C)cc1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-10-4-5-12(13(8-10)16(20)21)15-17-14(11(2)19)9-18(15)6-7-22-3/h4-5,8-9H,6-7H2,1-3H3,(H,20,21)
InChIKeyPNTIKUSZMVLAHJ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.41
Rot. Bonds6

About 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoic acid

2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoic acid (PubChem CID 90144842) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoic acid
PubChem CID90144842
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoic acid
SMILESCOCCn1cc(C(C)=O)nc1-c1ccc(C)cc1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-10-4-5-12(13(8-10)16(20)21)15-17-14(11(2)19)9-18(15)6-7-22-3/h4-5,8-9H,6-7H2,1-3H3,(H,20,21)
InChIKeyPNTIKUSZMVLAHJ-UHFFFAOYSA-N
XLogP2.41
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoic acid?
The IUPAC name of 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoic acid (CID 90144842) is 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoic acid?
The canonical SMILES for 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoic acid is COCCn1cc(C(C)=O)nc1-c1ccc(C)cc1C(=O)O.
What is the InChIKey of 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoic acid?
The InChIKey is PNTIKUSZMVLAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10-4-5-12(13(8-10)16(20)21)15-17-14(11(2)19)9-18(15)6-7-22-3/h4-5,8-9H,6-7H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoic acid?
2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-1-(2-methoxyethyl)imidazol-2-yl]-5-methylbenzoic acid is sourced from PubChem (CID 90144842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).