3-[(2-fluorophenyl)methoxy]-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid

C18H16FN3O4 — CID 59243035

IUPAC3-[(2-fluorophenyl)methoxy]-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
SMILESCn1cnnc1COc1cc(OCc2ccccc2F)cc(C(=O)O)c1
InChIInChI=1S/C18H16FN3O4/c1-22-11-20-21-17(22)10-26-15-7-13(18(23)24)6-14(8-15)25-9-12-4-2-3-5-16(12)19/h2-8,11H,9-10H2,1H3,(H,23,24)
InChIKeyWZGGOPOHWXAYAA-UHFFFAOYSA-N
MW357.34 g/mol
LogP2.81
Rot. Bonds7

About 3-[(2-fluorophenyl)methoxy]-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid

3-[(2-fluorophenyl)methoxy]-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid (PubChem CID 59243035) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methoxy]-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methoxy]-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
PubChem CID59243035
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name3-[(2-fluorophenyl)methoxy]-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
SMILESCn1cnnc1COc1cc(OCc2ccccc2F)cc(C(=O)O)c1
InChIInChI=1S/C18H16FN3O4/c1-22-11-20-21-17(22)10-26-15-7-13(18(23)24)6-14(8-15)25-9-12-4-2-3-5-16(12)19/h2-8,11H,9-10H2,1H3,(H,23,24)
InChIKeyWZGGOPOHWXAYAA-UHFFFAOYSA-N
XLogP2.81
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methoxy]-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The IUPAC name of 3-[(2-fluorophenyl)methoxy]-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid (CID 59243035) is 3-[(2-fluorophenyl)methoxy]-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methoxy]-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methoxy]-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid is Cn1cnnc1COc1cc(OCc2ccccc2F)cc(C(=O)O)c1.
What is the InChIKey of 3-[(2-fluorophenyl)methoxy]-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The InChIKey is WZGGOPOHWXAYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4/c1-22-11-20-21-17(22)10-26-15-7-13(18(23)24)6-14(8-15)25-9-12-4-2-3-5-16(12)19/h2-8,11H,9-10H2,1H3,(H,23,24).
What are the key properties of 3-[(2-fluorophenyl)methoxy]-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
3-[(2-fluorophenyl)methoxy]-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid has a molecular weight of 357.34 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methoxy]-5-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid is sourced from PubChem (CID 59243035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).