methyl 3-[[5-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate

C26H26N4O4 — CID 118030585

IUPACmethyl 3-[[5-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(-c4ccc(OC)cc4)n[nH]3)cc2)cn1
InChIInChI=1S/C26H26N4O4/c1-26(2,25(31)33-4)16-34-22-14-11-20(15-27-22)17-5-7-18(8-6-17)23-28-24(30-29-23)19-9-12-21(32-3)13-10-19/h5-15H,16H2,1-4H3,(H,28,29,30)
InChIKeyBNMBYGZXNXTXGK-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.79
Rot. Bonds8

About methyl 3-[[5-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate

methyl 3-[[5-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 118030585) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is methyl 3-[[5-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate
PubChem CID118030585
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Namemethyl 3-[[5-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(-c4ccc(OC)cc4)n[nH]3)cc2)cn1
InChIInChI=1S/C26H26N4O4/c1-26(2,25(31)33-4)16-34-22-14-11-20(15-27-22)17-5-7-18(8-6-17)23-28-24(30-29-23)19-9-12-21(32-3)13-10-19/h5-15H,16H2,1-4H3,(H,28,29,30)
InChIKeyBNMBYGZXNXTXGK-UHFFFAOYSA-N
XLogP4.79
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[5-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 118030585) is methyl 3-[[5-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[5-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[5-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(-c4ccc(OC)cc4)n[nH]3)cc2)cn1.
What is the InChIKey of methyl 3-[[5-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The InChIKey is BNMBYGZXNXTXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-26(2,25(31)33-4)16-34-22-14-11-20(15-27-22)17-5-7-18(8-6-17)23-28-24(30-29-23)19-9-12-21(32-3)13-10-19/h5-15H,16H2,1-4H3,(H,28,29,30).
What are the key properties of methyl 3-[[5-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
methyl 3-[[5-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 458.52 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 118030585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).