5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid

C19H17NO4 — CID 142927254

IUPAC5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid
SMILESCc1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cn2)cc1
InChIInChI=1S/C19H17NO4/c1-12-3-5-14(6-4-12)17-8-7-16(10-20-17)23-11-15-9-18(19(21)22)24-13(15)2/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyGRQGWIRVZMPVTE-UHFFFAOYSA-N
MW323.35 g/mol
LogP4.24
Rot. Bonds5

About 5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid

5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid (PubChem CID 142927254) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid
PubChem CID142927254
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid
SMILESCc1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cn2)cc1
InChIInChI=1S/C19H17NO4/c1-12-3-5-14(6-4-12)17-8-7-16(10-20-17)23-11-15-9-18(19(21)22)24-13(15)2/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyGRQGWIRVZMPVTE-UHFFFAOYSA-N
XLogP4.24
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'furan_acid_A(4)', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
CID 22685896
4-[(4-carbamoylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62273259
4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 65203374
4-[(3-methoxy-4-phenylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 68919722
4-[[4-(4-acetylphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;methyl 4-[(4-iodophenoxy)methyl]-5-methylfuran-2-carboxylate
CID 158364687
4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 22685434
4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methylfuran-2-carboxylic acid
CID 102721461
4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62275317
5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
CID 62273090
5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid
CID 18444604
5-methyl-4-(2-phenoxyethoxymethyl)furan-2-carboxylic acid
CID 62274131
[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone
CID 163317511

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid (CID 142927254) is 5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid is Cc1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cn2)cc1.
What is the InChIKey of 5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid?
The InChIKey is GRQGWIRVZMPVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12-3-5-14(6-4-12)17-8-7-16(10-20-17)23-11-15-9-18(19(21)22)24-13(15)2/h3-10H,11H2,1-2H3,(H,21,22).
What are the key properties of 5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid?
5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 142927254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).