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

C25H18N2O5 — CID 57490641

IUPAC4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid
SMILESCOc1cccc(-c2cc(-c3ccoc3)c(C#N)c(OCc3ccc(C(=O)O)cc3)n2)c1
InChIInChI=1S/C25H18N2O5/c1-30-20-4-2-3-18(11-20)23-12-21(19-9-10-31-15-19)22(13-26)24(27-23)32-14-16-5-7-17(8-6-16)25(28)29/h2-12,15H,14H2,1H3,(H,28,29)
InChIKeyIDRQDYQWNMAZFC-UHFFFAOYSA-N
MW426.43 g/mol
LogP5.17
Rot. Bonds7

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

4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid (PubChem CID 57490641) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid
PubChem CID57490641
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid
SMILESCOc1cccc(-c2cc(-c3ccoc3)c(C#N)c(OCc3ccc(C(=O)O)cc3)n2)c1
InChIInChI=1S/C25H18N2O5/c1-30-20-4-2-3-18(11-20)23-12-21(19-9-10-31-15-19)22(13-26)24(27-23)32-14-16-5-7-17(8-6-16)25(28)29/h2-12,15H,14H2,1H3,(H,28,29)
InChIKeyIDRQDYQWNMAZFC-UHFFFAOYSA-N
XLogP5.17
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[3-cyano-4-(furan-3-yl)-5,6-dimethyl-2-pyridinyl]oxymethyl]benzoic acid
CID 57490634
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-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid
CID 57490623
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-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
5-[[6-(5-chlorothiophen-2-yl)-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid
CID 24863492
4-(3-chlorophenyl)-2-ethoxy-6-(3-methoxyphenyl)pyridine-3-carbonitrile
CID 4096252
4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
CID 143568629
4-amino-3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
CID 140546133
4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477568
methyl 3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylate
CID 57490717

Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid (CID 57490641) is 4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid is COc1cccc(-c2cc(-c3ccoc3)c(C#N)c(OCc3ccc(C(=O)O)cc3)n2)c1.
What is the InChIKey of 4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid?
The InChIKey is IDRQDYQWNMAZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5/c1-30-20-4-2-3-18(11-20)23-12-21(19-9-10-31-15-19)22(13-26)24(27-23)32-14-16-5-7-17(8-6-16)25(28)29/h2-12,15H,14H2,1H3,(H,28,29).
What are the key properties of 4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid?
4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid has a molecular weight of 426.43 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 57490641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).