3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid

C14H16N2O3 — CID 66139927

IUPAC3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCc1cncn1C
InChIInChI=1S/C14H16N2O3/c1-9-4-11(14(17)18)5-10(2)13(9)19-7-12-6-15-8-16(12)3/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyGSZOSPBKYDQOOD-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.31
Rot. Bonds4

About 3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid

3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid (PubChem CID 66139927) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid
PubChem CID66139927
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCc1cncn1C
InChIInChI=1S/C14H16N2O3/c1-9-4-11(14(17)18)5-10(2)13(9)19-7-12-6-15-8-16(12)3/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyGSZOSPBKYDQOOD-UHFFFAOYSA-N
XLogP2.31
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid?
The IUPAC name of 3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid (CID 66139927) is 3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid.
What is the SMILES notation for 3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid?
The canonical SMILES for 3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid is Cc1cc(C(=O)O)cc(C)c1OCc1cncn1C.
What is the InChIKey of 3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid?
The InChIKey is GSZOSPBKYDQOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-4-11(14(17)18)5-10(2)13(9)19-7-12-6-15-8-16(12)3/h4-6,8H,7H2,1-3H3,(H,17,18).
What are the key properties of 3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid?
3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid is sourced from PubChem (CID 66139927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).