1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one

C22H21N5O4 — CID 118966113

IUPAC1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESCOc1ccc(-c2cccc(OCc3c(OC)cccc3-n3nnn(C)c3=O)n2)cc1
InChIInChI=1S/C22H21N5O4/c1-26-22(28)27(25-24-26)19-7-5-8-20(30-3)17(19)14-31-21-9-4-6-18(23-21)15-10-12-16(29-2)13-11-15/h4-13H,14H2,1-3H3
InChIKeyUUMNJWHSZMALDF-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.62
Rot. Bonds7

About 1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one

1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118966113) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118966113
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESCOc1ccc(-c2cccc(OCc3c(OC)cccc3-n3nnn(C)c3=O)n2)cc1
InChIInChI=1S/C22H21N5O4/c1-26-22(28)27(25-24-26)19-7-5-8-20(30-3)17(19)14-31-21-9-4-6-18(23-21)15-10-12-16(29-2)13-11-15/h4-13H,14H2,1-3H3
InChIKeyUUMNJWHSZMALDF-UHFFFAOYSA-N
XLogP2.62
TPSA93.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one (CID 118966113) is 1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one is COc1ccc(-c2cccc(OCc3c(OC)cccc3-n3nnn(C)c3=O)n2)cc1.
What is the InChIKey of 1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is UUMNJWHSZMALDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-26-22(28)27(25-24-26)19-7-5-8-20(30-3)17(19)14-31-21-9-4-6-18(23-21)15-10-12-16(29-2)13-11-15/h4-13H,14H2,1-3H3.
What are the key properties of 1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one?
1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 419.44 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118966113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).