1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

C22H25N5O4 — CID 121464179

IUPAC1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(C2=NC(C)(C)CO2)cc1C
InChIInChI=1S/C22H25N5O4/c1-14-11-15(20-23-22(2,3)13-31-20)9-10-18(14)30-12-16-17(7-6-8-19(16)29-5)27-21(28)26(4)24-25-27/h6-11H,12-13H2,1-5H3
InChIKeyTWXZRGARXTUQGH-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.42
Rot. Bonds6

About 1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (PubChem CID 121464179) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
PubChem CID121464179
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(C2=NC(C)(C)CO2)cc1C
InChIInChI=1S/C22H25N5O4/c1-14-11-15(20-23-22(2,3)13-31-20)9-10-18(14)30-12-16-17(7-6-8-19(16)29-5)27-21(28)26(4)24-25-27/h6-11H,12-13H2,1-5H3
InChIKeyTWXZRGARXTUQGH-UHFFFAOYSA-N
XLogP2.42
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (CID 121464179) is 1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is COc1cccc(-n2nnn(C)c2=O)c1COc1ccc(C2=NC(C)(C)CO2)cc1C.
What is the InChIKey of 1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The InChIKey is TWXZRGARXTUQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-14-11-15(20-23-22(2,3)13-31-20)9-10-18(14)30-12-16-17(7-6-8-19(16)29-5)27-21(28)26(4)24-25-27/h6-11H,12-13H2,1-5H3.
What are the key properties of 1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one has a molecular weight of 423.47 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121464179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).