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

C23H23N5O3 — CID 121368282

IUPAC1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2ccc(C)nc2)cc1C
InChIInChI=1S/C23H23N5O3/c1-15-12-17(18-9-8-16(2)24-13-18)10-11-21(15)31-14-19-20(6-5-7-22(19)30-4)28-23(29)27(3)25-26-28/h5-13H,14H2,1-4H3
InChIKeyFATDXKHDMFUNHF-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.23
Rot. Bonds6

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

1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 121368282) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID121368282
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2ccc(C)nc2)cc1C
InChIInChI=1S/C23H23N5O3/c1-15-12-17(18-9-8-16(2)24-13-18)10-11-21(15)31-14-19-20(6-5-7-22(19)30-4)28-23(29)27(3)25-26-28/h5-13H,14H2,1-4H3
InChIKeyFATDXKHDMFUNHF-UHFFFAOYSA-N
XLogP3.23
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 121368282) is 1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is COc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2ccc(C)nc2)cc1C.
What is the InChIKey of 1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is FATDXKHDMFUNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-15-12-17(18-9-8-16(2)24-13-18)10-11-21(15)31-14-19-20(6-5-7-22(19)30-4)28-23(29)27(3)25-26-28/h5-13H,14H2,1-4H3.
What are the key properties of 1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 417.47 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121368282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).