(1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate

C13H13FN2O3 — CID 75515501

IUPAC(1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2nccn2C)ccc1F
InChIInChI=1S/C13H13FN2O3/c1-16-6-5-15-12(16)8-19-13(17)9-3-4-10(14)11(7-9)18-2/h3-7H,8H2,1-2H3
InChIKeyCQEAXIUYVHHTRJ-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.92
Rot. Bonds4

About (1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate

(1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate (PubChem CID 75515501) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate
PubChem CID75515501
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name(1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2nccn2C)ccc1F
InChIInChI=1S/C13H13FN2O3/c1-16-6-5-15-12(16)8-19-13(17)9-3-4-10(14)11(7-9)18-2/h3-7H,8H2,1-2H3
InChIKeyCQEAXIUYVHHTRJ-UHFFFAOYSA-N
XLogP1.92
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate?
The IUPAC name of (1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate (CID 75515501) is (1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate.
What is the SMILES notation for (1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate?
The canonical SMILES for (1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate is COc1cc(C(=O)OCc2nccn2C)ccc1F.
What is the InChIKey of (1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate?
The InChIKey is CQEAXIUYVHHTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-16-6-5-15-12(16)8-19-13(17)9-3-4-10(14)11(7-9)18-2/h3-7H,8H2,1-2H3.
What are the key properties of (1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate?
(1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate has a molecular weight of 264.26 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate is sourced from PubChem (CID 75515501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).