[1-(4-methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate

C23H27N3O3 — CID 171511973

IUPAC[1-(4-methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCOc1ccc(-n2cc(COC(=O)C(C)c3ccc(CC(C)C)cc3)nn2)cc1
InChIInChI=1S/C23H27N3O3/c1-16(2)13-18-5-7-19(8-6-18)17(3)23(27)29-15-20-14-26(25-24-20)21-9-11-22(28-4)12-10-21/h5-12,14,16-17H,13,15H2,1-4H3
InChIKeyXKIWNSVAHBKFLM-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.32
Rot. Bonds8

About [1-(4-methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate

[1-(4-methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 171511973) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID171511973
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name[1-(4-methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCOc1ccc(-n2cc(COC(=O)C(C)c3ccc(CC(C)C)cc3)nn2)cc1
InChIInChI=1S/C23H27N3O3/c1-16(2)13-18-5-7-19(8-6-18)17(3)23(27)29-15-20-14-26(25-24-20)21-9-11-22(28-4)12-10-21/h5-12,14,16-17H,13,15H2,1-4H3
InChIKeyXKIWNSVAHBKFLM-UHFFFAOYSA-N
XLogP4.32
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-phenyl-1H-1,2,3-triazol-4-yl)methyl 4-methylbenzenecarboxylate
CID 1478608
3-(1-(4-methoxyphenyl)-1H-tetrazol-5-yl)-1-phenylpropan-1-one
CID 46890309
[1-(2-methoxyphenyl)triazol-4-yl]methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 72203750
4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one
CID 162653524
2-[[1-(3-Fluoro-4-methoxyphenyl)triazol-4-yl]methoxy]naphthalene-1,4-dione
CID 168283997
3-[4-[(5-Methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid
CID 164623804
1-(2-Methylphenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazole
CID 164626559
3-[4-[4-(3-Methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834089
3-[4-[4-(2-Methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834097
[1-(4-Chlorophenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 171511948
[1-(4-Methoxyphenyl)triazol-4-yl]methyl acetate
CID 11413946
4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-1-(4-methoxyphenyl)triazole
CID 53319650

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [1-(4-methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate (CID 171511973) is [1-(4-methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [1-(4-methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [1-(4-methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate is COc1ccc(-n2cc(COC(=O)C(C)c3ccc(CC(C)C)cc3)nn2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is XKIWNSVAHBKFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-16(2)13-18-5-7-19(8-6-18)17(3)23(27)29-15-20-14-26(25-24-20)21-9-11-22(28-4)12-10-21/h5-12,14,16-17H,13,15H2,1-4H3.
What are the key properties of [1-(4-methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate?
[1-(4-methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 393.49 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)triazol-4-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 171511973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).