[2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

C19H17N3O4 — CID 18141816

IUPAC[2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCOc1ccccc1C(=O)COC(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C19H17N3O4/c1-25-18-5-3-2-4-16(18)17(23)11-26-19(24)15-8-6-14(7-9-15)10-22-13-20-12-21-22/h2-9,12-13H,10-11H2,1H3
InChIKeyFTXDBCJGCSPWBI-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.37
Rot. Bonds7

About [2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

[2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 18141816) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
PubChem CID18141816
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name[2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCOc1ccccc1C(=O)COC(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C19H17N3O4/c1-25-18-5-3-2-4-16(18)17(23)11-26-19(24)15-8-6-14(7-9-15)10-22-13-20-12-21-22/h2-9,12-13H,10-11H2,1H3
InChIKeyFTXDBCJGCSPWBI-UHFFFAOYSA-N
XLogP2.37
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55483961
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
[2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate
CID 2357062
[2-(2-methoxyphenyl)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195526
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18141819
[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18158280
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55503704
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 1-benzylpyrazole-4-carboxylate
CID 16611972
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 124738524
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 71900165
[2-(2-methoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867502

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (CID 18141816) is [2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.
What is the SMILES notation for [2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is COc1ccccc1C(=O)COC(=O)c1ccc(Cn2cncn2)cc1.
What is the InChIKey of [2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The InChIKey is FTXDBCJGCSPWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-25-18-5-3-2-4-16(18)17(23)11-26-19(24)15-8-6-14(7-9-15)10-22-13-20-12-21-22/h2-9,12-13H,10-11H2,1H3.
What are the key properties of [2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
[2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 351.36 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 18141816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).