5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde

C18H16FN3O3 — CID 163322244

IUPAC5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde
SMILESCOc1cccc(Cn2cc(COc3ccc(F)cc3C=O)nn2)c1
InChIInChI=1S/C18H16FN3O3/c1-24-17-4-2-3-13(7-17)9-22-10-16(20-21-22)12-25-18-6-5-15(19)8-14(18)11-23/h2-8,10-11H,9,12H2,1H3
InChIKeyCYKGEFAYEZMOJC-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.87
Rot. Bonds7

About 5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde

5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde (PubChem CID 163322244) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is 5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde
PubChem CID163322244
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde
SMILESCOc1cccc(Cn2cc(COc3ccc(F)cc3C=O)nn2)c1
InChIInChI=1S/C18H16FN3O3/c1-24-17-4-2-3-13(7-17)9-22-10-16(20-21-22)12-25-18-6-5-15(19)8-14(18)11-23/h2-8,10-11H,9,12H2,1H3
InChIKeyCYKGEFAYEZMOJC-UHFFFAOYSA-N
XLogP2.87
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde?
The IUPAC name of 5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde (CID 163322244) is 5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde.
What is the SMILES notation for 5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde?
The canonical SMILES for 5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde is COc1cccc(Cn2cc(COc3ccc(F)cc3C=O)nn2)c1.
What is the InChIKey of 5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde?
The InChIKey is CYKGEFAYEZMOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-24-17-4-2-3-13(7-17)9-22-10-16(20-21-22)12-25-18-6-5-15(19)8-14(18)11-23/h2-8,10-11H,9,12H2,1H3.
What are the key properties of 5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde?
5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde has a molecular weight of 341.34 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde is sourced from PubChem (CID 163322244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).