methyl 3-methyl-6-[4-(2-methylphenyl)phenyl]-1,2-dihydrobenzotriazole-4-carboxylate

C22H21N3O2 — CID 90369946

IUPACmethyl 3-methyl-6-[4-(2-methylphenyl)phenyl]-1,2-dihydrobenzotriazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(-c3ccccc3C)cc2)cc2c1N(C)NN2
InChIInChI=1S/C22H21N3O2/c1-14-6-4-5-7-18(14)16-10-8-15(9-11-16)17-12-19(22(26)27-3)21-20(13-17)23-24-25(21)2/h4-13,23-24H,1-3H3
InChIKeyRAXVUBUNNAVACX-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.40
Rot. Bonds3

About methyl 3-methyl-6-[4-(2-methylphenyl)phenyl]-1,2-dihydrobenzotriazole-4-carboxylate

methyl 3-methyl-6-[4-(2-methylphenyl)phenyl]-1,2-dihydrobenzotriazole-4-carboxylate (PubChem CID 90369946) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl 3-methyl-6-[4-(2-methylphenyl)phenyl]-1,2-dihydrobenzotriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-6-[4-(2-methylphenyl)phenyl]-1,2-dihydrobenzotriazole-4-carboxylate
PubChem CID90369946
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Namemethyl 3-methyl-6-[4-(2-methylphenyl)phenyl]-1,2-dihydrobenzotriazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(-c3ccccc3C)cc2)cc2c1N(C)NN2
InChIInChI=1S/C22H21N3O2/c1-14-6-4-5-7-18(14)16-10-8-15(9-11-16)17-12-19(22(26)27-3)21-20(13-17)23-24-25(21)2/h4-13,23-24H,1-3H3
InChIKeyRAXVUBUNNAVACX-UHFFFAOYSA-N
XLogP4.40
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-6-[4-(2-methylphenyl)phenyl]-1,2-dihydrobenzotriazole-4-carboxylate?
The IUPAC name of methyl 3-methyl-6-[4-(2-methylphenyl)phenyl]-1,2-dihydrobenzotriazole-4-carboxylate (CID 90369946) is methyl 3-methyl-6-[4-(2-methylphenyl)phenyl]-1,2-dihydrobenzotriazole-4-carboxylate.
What is the SMILES notation for methyl 3-methyl-6-[4-(2-methylphenyl)phenyl]-1,2-dihydrobenzotriazole-4-carboxylate?
The canonical SMILES for methyl 3-methyl-6-[4-(2-methylphenyl)phenyl]-1,2-dihydrobenzotriazole-4-carboxylate is COC(=O)c1cc(-c2ccc(-c3ccccc3C)cc2)cc2c1N(C)NN2.
What is the InChIKey of methyl 3-methyl-6-[4-(2-methylphenyl)phenyl]-1,2-dihydrobenzotriazole-4-carboxylate?
The InChIKey is RAXVUBUNNAVACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-14-6-4-5-7-18(14)16-10-8-15(9-11-16)17-12-19(22(26)27-3)21-20(13-17)23-24-25(21)2/h4-13,23-24H,1-3H3.
What are the key properties of methyl 3-methyl-6-[4-(2-methylphenyl)phenyl]-1,2-dihydrobenzotriazole-4-carboxylate?
methyl 3-methyl-6-[4-(2-methylphenyl)phenyl]-1,2-dihydrobenzotriazole-4-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-6-[4-(2-methylphenyl)phenyl]-1,2-dihydrobenzotriazole-4-carboxylate is sourced from PubChem (CID 90369946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).