4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid

C20H16N2O4 — CID 57490634

IUPAC4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid
SMILESCc1nc(OCc2ccc(C(=O)O)cc2)c(C#N)c(-c2ccoc2)c1C
InChIInChI=1S/C20H16N2O4/c1-12-13(2)22-19(17(9-21)18(12)16-7-8-25-11-16)26-10-14-3-5-15(6-4-14)20(23)24/h3-8,11H,10H2,1-2H3,(H,23,24)
InChIKeySZKHECPUEAOBMI-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.11
Rot. Bonds5

About 4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid

4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid (PubChem CID 57490634) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid
PubChem CID57490634
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid
SMILESCc1nc(OCc2ccc(C(=O)O)cc2)c(C#N)c(-c2ccoc2)c1C
InChIInChI=1S/C20H16N2O4/c1-12-13(2)22-19(17(9-21)18(12)16-7-8-25-11-16)26-10-14-3-5-15(6-4-14)20(23)24/h3-8,11H,10H2,1-2H3,(H,23,24)
InChIKeySZKHECPUEAOBMI-UHFFFAOYSA-N
XLogP4.11
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid with MolForge

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Related Compounds

4-[[3-cyano-4-(furan-3-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzoic acid
CID 24863494
4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid
CID 57490641
4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid
CID 24863580
4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid
CID 143568660
4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid
CID 57490623
sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate
CID 169428580
4-[[3-cyano-4-(furan-2-yl)-6-methyl-2-pyridinyl]oxymethyl]benzoate
CID 59144022
5-[[6-(5-chlorothiophen-2-yl)-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid
CID 24863492
4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-2-methoxybenzoate
CID 59143960
4-[[3-cyano-4-(4-methoxyphenyl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]oxymethyl]benzoic acid
CID 143568632
4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
CID 143568629
5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid
CID 143568709

Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid (CID 57490634) is 4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid is Cc1nc(OCc2ccc(C(=O)O)cc2)c(C#N)c(-c2ccoc2)c1C.
What is the InChIKey of 4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid?
The InChIKey is SZKHECPUEAOBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-12-13(2)22-19(17(9-21)18(12)16-7-8-25-11-16)26-10-14-3-5-15(6-4-14)20(23)24/h3-8,11H,10H2,1-2H3,(H,23,24).
What are the key properties of 4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid?
4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid has a molecular weight of 348.36 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 57490634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).