6-methyl-6-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]-1H-pyridine-3-carboxylic acid

C22H21NO3 — CID 67592977

IUPAC6-methyl-6-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]-1H-pyridine-3-carboxylic acid
SMILESCC1(/C=C/c2ccccc2OCc2ccccc2)C=CC(C(=O)O)=CN1
InChIInChI=1S/C22H21NO3/c1-22(14-12-19(15-23-22)21(24)25)13-11-18-9-5-6-10-20(18)26-16-17-7-3-2-4-8-17/h2-15,23H,16H2,1H3,(H,24,25)/b13-11+
InChIKeyMCSYZNAHMCBLBN-ACCUITESSA-N
MW347.41 g/mol
LogP4.17
Rot. Bonds6

About 6-methyl-6-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]-1H-pyridine-3-carboxylic acid

6-methyl-6-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]-1H-pyridine-3-carboxylic acid (PubChem CID 67592977) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 6-methyl-6-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-6-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]-1H-pyridine-3-carboxylic acid
PubChem CID67592977
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name6-methyl-6-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]-1H-pyridine-3-carboxylic acid
SMILESCC1(/C=C/c2ccccc2OCc2ccccc2)C=CC(C(=O)O)=CN1
InChIInChI=1S/C22H21NO3/c1-22(14-12-19(15-23-22)21(24)25)13-11-18-9-5-6-10-20(18)26-16-17-7-3-2-4-8-17/h2-15,23H,16H2,1H3,(H,24,25)/b13-11+
InChIKeyMCSYZNAHMCBLBN-ACCUITESSA-N
XLogP4.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-methyl-6-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]-1H-pyridine-3-carboxylic acid (CID 67592977) is 6-methyl-6-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-6-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-methyl-6-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]-1H-pyridine-3-carboxylic acid is CC1(/C=C/c2ccccc2OCc2ccccc2)C=CC(C(=O)O)=CN1.
What is the InChIKey of 6-methyl-6-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]-1H-pyridine-3-carboxylic acid?
The InChIKey is MCSYZNAHMCBLBN-ACCUITESSA-N. The full InChI is InChI=1S/C22H21NO3/c1-22(14-12-19(15-23-22)21(24)25)13-11-18-9-5-6-10-20(18)26-16-17-7-3-2-4-8-17/h2-15,23H,16H2,1H3,(H,24,25)/b13-11+.
What are the key properties of 6-methyl-6-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]-1H-pyridine-3-carboxylic acid?
6-methyl-6-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]-1H-pyridine-3-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67592977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).