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

C25H26N4O2 — CID 121382566

IUPAC1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2ccccc2C)c(C)cc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C25H26N4O2/c1-16-9-6-7-11-20(16)21-13-19(4)24(14-18(21)3)31-15-22-17(2)10-8-12-23(22)29-25(30)28(5)26-27-29/h6-14H,15H2,1-5H3
InChIKeyJVJDPAJNKOEKNK-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.45
Rot. Bonds5

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

1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 121382566) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID121382566
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2ccccc2C)c(C)cc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C25H26N4O2/c1-16-9-6-7-11-20(16)21-13-19(4)24(14-18(21)3)31-15-22-17(2)10-8-12-23(22)29-25(30)28(5)26-27-29/h6-14H,15H2,1-5H3
InChIKeyJVJDPAJNKOEKNK-UHFFFAOYSA-N
XLogP4.45
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 121382566) is 1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cc(-c2ccccc2C)c(C)cc1OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is JVJDPAJNKOEKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-16-9-6-7-11-20(16)21-13-19(4)24(14-18(21)3)31-15-22-17(2)10-8-12-23(22)29-25(30)28(5)26-27-29/h6-14H,15H2,1-5H3.
What are the key properties of 1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 414.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121382566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).