[3-methyl-4-[4-(2-methylphenyl)phenyl]-2-pyridinyl] hydrogen carbonate

C20H17NO3 — CID 90424346

IUPAC[3-methyl-4-[4-(2-methylphenyl)phenyl]-2-pyridinyl] hydrogen carbonate
SMILESCc1ccccc1-c1ccc(-c2ccnc(OC(=O)O)c2C)cc1
InChIInChI=1S/C20H17NO3/c1-13-5-3-4-6-17(13)15-7-9-16(10-8-15)18-11-12-21-19(14(18)2)24-20(22)23/h3-12H,1-2H3,(H,22,23)
InChIKeyJJAUTWNJRPVJTG-UHFFFAOYSA-N
MW319.36 g/mol
LogP5.09
Rot. Bonds3

About [3-methyl-4-[4-(2-methylphenyl)phenyl]-2-pyridinyl] hydrogen carbonate

[3-methyl-4-[4-(2-methylphenyl)phenyl]-2-pyridinyl] hydrogen carbonate (PubChem CID 90424346) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is [3-methyl-4-[4-(2-methylphenyl)phenyl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-methyl-4-[4-(2-methylphenyl)phenyl]-2-pyridinyl] hydrogen carbonate
PubChem CID90424346
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name[3-methyl-4-[4-(2-methylphenyl)phenyl]-2-pyridinyl] hydrogen carbonate
SMILESCc1ccccc1-c1ccc(-c2ccnc(OC(=O)O)c2C)cc1
InChIInChI=1S/C20H17NO3/c1-13-5-3-4-6-17(13)15-7-9-16(10-8-15)18-11-12-21-19(14(18)2)24-20(22)23/h3-12H,1-2H3,(H,22,23)
InChIKeyJJAUTWNJRPVJTG-UHFFFAOYSA-N
XLogP5.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.36
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[4-(2-methylphenyl)phenyl]-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [3-methyl-4-[4-(2-methylphenyl)phenyl]-2-pyridinyl] hydrogen carbonate (CID 90424346) is [3-methyl-4-[4-(2-methylphenyl)phenyl]-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [3-methyl-4-[4-(2-methylphenyl)phenyl]-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [3-methyl-4-[4-(2-methylphenyl)phenyl]-2-pyridinyl] hydrogen carbonate is Cc1ccccc1-c1ccc(-c2ccnc(OC(=O)O)c2C)cc1.
What is the InChIKey of [3-methyl-4-[4-(2-methylphenyl)phenyl]-2-pyridinyl] hydrogen carbonate?
The InChIKey is JJAUTWNJRPVJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-13-5-3-4-6-17(13)15-7-9-16(10-8-15)18-11-12-21-19(14(18)2)24-20(22)23/h3-12H,1-2H3,(H,22,23).
What are the key properties of [3-methyl-4-[4-(2-methylphenyl)phenyl]-2-pyridinyl] hydrogen carbonate?
[3-methyl-4-[4-(2-methylphenyl)phenyl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 319.36 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[4-(2-methylphenyl)phenyl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 90424346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).