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

C24H30N4O4 — CID 176907551

IUPAC2-[4-[[4-(3-tert-butylphenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Cn2nnn(-c3cccc(C(C)(C)C)c3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C24H30N4O4/c1-15-11-17(12-16(2)20(15)32-24(6,7)21(29)30)14-27-22(31)28(26-25-27)19-10-8-9-18(13-19)23(3,4)5/h8-13H,14H2,1-7H3,(H,29,30)
InChIKeyZXDPZRDRDZDBEW-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.63
Rot. Bonds6

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

2-[4-[[4-(3-tert-butylphenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 176907551) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[4-[[4-(3-tert-butylphenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(3-tert-butylphenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID176907551
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name2-[4-[[4-(3-tert-butylphenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Cn2nnn(-c3cccc(C(C)(C)C)c3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C24H30N4O4/c1-15-11-17(12-16(2)20(15)32-24(6,7)21(29)30)14-27-22(31)28(26-25-27)19-10-8-9-18(13-19)23(3,4)5/h8-13H,14H2,1-7H3,(H,29,30)
InChIKeyZXDPZRDRDZDBEW-UHFFFAOYSA-N
XLogP3.63
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.63
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-tert-butylphenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[4-(3-tert-butylphenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 176907551) is 2-[4-[[4-(3-tert-butylphenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-(3-tert-butylphenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[4-(3-tert-butylphenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is Cc1cc(Cn2nnn(-c3cccc(C(C)(C)C)c3)c2=O)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[[4-(3-tert-butylphenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is ZXDPZRDRDZDBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-15-11-17(12-16(2)20(15)32-24(6,7)21(29)30)14-27-22(31)28(26-25-27)19-10-8-9-18(13-19)23(3,4)5/h8-13H,14H2,1-7H3,(H,29,30).
What are the key properties of 2-[4-[[4-(3-tert-butylphenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[[4-(3-tert-butylphenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 438.53 g/mol, XLogP of 3.63, 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-tert-butylphenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 176907551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).