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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Related Compounds

1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121368282
1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121384769
1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121368291
1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236326
1-[2-[[4-(1-butylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118236245
1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 142292728
1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118236270
1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118522258
1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90468032
1-[3-methoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966878
1-methyl-4-[3-methyl-2-[(2-methyl-4-naphthalen-2-ylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121382546
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118236445

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).