2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C20H21BrN4O4 — CID 176907550

IUPAC2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Cn2nnn(-c3cccc(Br)c3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C20H21BrN4O4/c1-12-8-14(9-13(2)17(12)29-20(3,4)18(26)27)11-24-19(28)25(23-22-24)16-7-5-6-15(21)10-16/h5-10H,11H2,1-4H3,(H,26,27)
InChIKeyIPCBSGIKUIJRHI-UHFFFAOYSA-N
MW461.32 g/mol
LogP3.10
Rot. Bonds6

About 2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 176907550) has the molecular formula C20H21BrN4O4 and a molecular weight of 461.32 g/mol. Its IUPAC name is 2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID176907550
Molecular FormulaC20H21BrN4O4
Molecular Weight461.32 g/mol
Exact Mass460.07
IUPAC Name2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Cn2nnn(-c3cccc(Br)c3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C20H21BrN4O4/c1-12-8-14(9-13(2)17(12)29-20(3,4)18(26)27)11-24-19(28)25(23-22-24)16-7-5-6-15(21)10-16/h5-10H,11H2,1-4H3,(H,26,27)
InChIKeyIPCBSGIKUIJRHI-UHFFFAOYSA-N
XLogP3.10
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 176907550) is 2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is Cc1cc(Cn2nnn(-c3cccc(Br)c3)c2=O)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is IPCBSGIKUIJRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O4/c1-12-8-14(9-13(2)17(12)29-20(3,4)18(26)27)11-24-19(28)25(23-22-24)16-7-5-6-15(21)10-16/h5-10H,11H2,1-4H3,(H,26,27).
What are the key properties of 2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 461.32 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 176907550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).