4-[(3-ethylimidazol-4-yl)methoxy]-3,5-difluorobenzoic acid

C13H12F2N2O3 — CID 79887466

IUPAC4-[(3-ethylimidazol-4-yl)methoxy]-3,5-difluorobenzoic acid
SMILESCCn1cncc1COc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C13H12F2N2O3/c1-2-17-7-16-5-9(17)6-20-12-10(14)3-8(13(18)19)4-11(12)15/h3-5,7H,2,6H2,1H3,(H,18,19)
InChIKeyKCBLAGYHDGBNIF-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.46
Rot. Bonds5

About 4-[(3-ethylimidazol-4-yl)methoxy]-3,5-difluorobenzoic acid

4-[(3-ethylimidazol-4-yl)methoxy]-3,5-difluorobenzoic acid (PubChem CID 79887466) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-[(3-ethylimidazol-4-yl)methoxy]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-ethylimidazol-4-yl)methoxy]-3,5-difluorobenzoic acid
PubChem CID79887466
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name4-[(3-ethylimidazol-4-yl)methoxy]-3,5-difluorobenzoic acid
SMILESCCn1cncc1COc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C13H12F2N2O3/c1-2-17-7-16-5-9(17)6-20-12-10(14)3-8(13(18)19)4-11(12)15/h3-5,7H,2,6H2,1H3,(H,18,19)
InChIKeyKCBLAGYHDGBNIF-UHFFFAOYSA-N
XLogP2.46
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylimidazol-4-yl)methoxy]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[(3-ethylimidazol-4-yl)methoxy]-3,5-difluorobenzoic acid (CID 79887466) is 4-[(3-ethylimidazol-4-yl)methoxy]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[(3-ethylimidazol-4-yl)methoxy]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[(3-ethylimidazol-4-yl)methoxy]-3,5-difluorobenzoic acid is CCn1cncc1COc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-[(3-ethylimidazol-4-yl)methoxy]-3,5-difluorobenzoic acid?
The InChIKey is KCBLAGYHDGBNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-2-17-7-16-5-9(17)6-20-12-10(14)3-8(13(18)19)4-11(12)15/h3-5,7H,2,6H2,1H3,(H,18,19).
What are the key properties of 4-[(3-ethylimidazol-4-yl)methoxy]-3,5-difluorobenzoic acid?
4-[(3-ethylimidazol-4-yl)methoxy]-3,5-difluorobenzoic acid has a molecular weight of 282.25 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylimidazol-4-yl)methoxy]-3,5-difluorobenzoic acid is sourced from PubChem (CID 79887466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).