2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid

C22H20N2O4 — CID 69132928

IUPAC2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid
SMILESCOCC(C#N)(C(=O)O)C(c1cnc2ccccc2c1)c1ccccc1OC
InChIInChI=1S/C22H20N2O4/c1-27-14-22(13-23,21(25)26)20(17-8-4-6-10-19(17)28-2)16-11-15-7-3-5-9-18(15)24-12-16/h3-12,20H,14H2,1-2H3,(H,25,26)
InChIKeyJFAWEVIKSNNIKQ-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.62
Rot. Bonds7

About 2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid

2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid (PubChem CID 69132928) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid
PubChem CID69132928
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid
SMILESCOCC(C#N)(C(=O)O)C(c1cnc2ccccc2c1)c1ccccc1OC
InChIInChI=1S/C22H20N2O4/c1-27-14-22(13-23,21(25)26)20(17-8-4-6-10-19(17)28-2)16-11-15-7-3-5-9-18(15)24-12-16/h3-12,20H,14H2,1-2H3,(H,25,26)
InChIKeyJFAWEVIKSNNIKQ-UHFFFAOYSA-N
XLogP3.62
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide
CID 69133509
(2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid
CID 69134133
2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile
CID 69133017
2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid
CID 69133545
1-[(2-methoxyphenyl)-quinolin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3908293
methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate
CID 91478516
2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid
CID 69133649
(2-methoxy-3-pyridinyl)-quinolin-3-ylmethanol
CID 105079345
2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanamide
CID 69132844
3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline
CID 3831129
(4-ethoxyphenyl)-quinolin-3-ylmethanol
CID 63893046
ethyl (3S)-3-amino-3-quinolin-3-ylpropanoate
CID 34177500

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid?
The IUPAC name of 2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid (CID 69132928) is 2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid.
What is the SMILES notation for 2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid?
The canonical SMILES for 2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid is COCC(C#N)(C(=O)O)C(c1cnc2ccccc2c1)c1ccccc1OC.
What is the InChIKey of 2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid?
The InChIKey is JFAWEVIKSNNIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-27-14-22(13-23,21(25)26)20(17-8-4-6-10-19(17)28-2)16-11-15-7-3-5-9-18(15)24-12-16/h3-12,20H,14H2,1-2H3,(H,25,26).
What are the key properties of 2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid?
2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid has a molecular weight of 376.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid is sourced from PubChem (CID 69132928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).