1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C23H22N4O3 — CID 118965502

IUPAC1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCOc1ccc(-c2cccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c2)cc1
InChIInChI=1S/C23H22N4O3/c1-16-6-4-9-22(27-23(28)26(2)24-25-27)21(16)15-30-20-8-5-7-18(14-20)17-10-12-19(29-3)13-11-17/h4-14H,15H2,1-3H3
InChIKeyOFLPHWLLKIBXFJ-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.53
Rot. Bonds6

About 1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118965502) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118965502
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCOc1ccc(-c2cccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c2)cc1
InChIInChI=1S/C23H22N4O3/c1-16-6-4-9-22(27-23(28)26(2)24-25-27)21(16)15-30-20-8-5-7-18(14-20)17-10-12-19(29-3)13-11-17/h4-14H,15H2,1-3H3
InChIKeyOFLPHWLLKIBXFJ-UHFFFAOYSA-N
XLogP3.53
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118907869
1-methyl-4-[3-methyl-2-[(2-methyl-4-naphthalen-2-ylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121382546
1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118049208
1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118049184
1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118480788
1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 71769204
1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121374924
1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90468032
1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
CID 91754704
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118236445
1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 121382569
1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 118966113

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118965502) is 1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is COc1ccc(-c2cccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c2)cc1.
What is the InChIKey of 1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is OFLPHWLLKIBXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-16-6-4-9-22(27-23(28)26(2)24-25-27)21(16)15-30-20-8-5-7-18(14-20)17-10-12-19(29-3)13-11-17/h4-14H,15H2,1-3H3.
What are the key properties of 1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 402.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118965502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).