4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one

C17H18N4O4 — CID 137255187

IUPAC4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one
SMILESCOc1cccc(-n2nn[nH]c2=O)c1COc1cc(C)c(O)cc1C
InChIInChI=1S/C17H18N4O4/c1-10-8-16(11(2)7-14(10)22)25-9-12-13(5-4-6-15(12)24-3)21-17(23)18-19-20-21/h4-8,22H,9H2,1-3H3,(H,18,20,23)
InChIKeyZPLUQOZDLFLGOG-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.87
Rot. Bonds5

About 4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one

4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one (PubChem CID 137255187) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one
PubChem CID137255187
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one
SMILESCOc1cccc(-n2nn[nH]c2=O)c1COc1cc(C)c(O)cc1C
InChIInChI=1S/C17H18N4O4/c1-10-8-16(11(2)7-14(10)22)25-9-12-13(5-4-6-15(12)24-3)21-17(23)18-19-20-21/h4-8,22H,9H2,1-3H3,(H,18,20,23)
InChIKeyZPLUQOZDLFLGOG-UHFFFAOYSA-N
XLogP1.87
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
CID 137003751
4-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylphenyl]-1H-tetrazol-5-one
CID 137255181
4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one
CID 144772941
4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
CID 137161518
4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-cyclopropylphenyl]-1H-tetrazol-5-one
CID 144773136
1-[3-methoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966878
4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one
CID 146631770
4-[5-fluoro-4-[(2-methylphenoxy)methyl]-3-pyridinyl]-1H-tetrazol-5-one
CID 137250663
4-[3-methyl-2-[[3-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one
CID 137142838
1-[2-[(5-chloro-4-methoxy-2-methylphenoxy)methyl]-3-methoxyphenyl]-3-methyltriazet-3-ium-4-one
CID 123626917
4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one
CID 161109212
3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile
CID 137093102

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one (CID 137255187) is 4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one is COc1cccc(-n2nn[nH]c2=O)c1COc1cc(C)c(O)cc1C.
What is the InChIKey of 4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one?
The InChIKey is ZPLUQOZDLFLGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-10-8-16(11(2)7-14(10)22)25-9-12-13(5-4-6-15(12)24-3)21-17(23)18-19-20-21/h4-8,22H,9H2,1-3H3,(H,18,20,23).
What are the key properties of 4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one?
4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one has a molecular weight of 342.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 137255187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).