5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid

C19H16O5 — CID 22685896

IUPAC5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H16O5/c1-13-14(11-18(23-13)19(20)21)12-22-15-7-9-17(10-8-15)24-16-5-3-2-4-6-16/h2-11H,12H2,1H3,(H,20,21)
InChIKeyDEMWPTRPJFBBPC-UHFFFAOYSA-N
MW324.33 g/mol
LogP4.66
Rot. Bonds6

About 5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid

5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid (PubChem CID 22685896) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is 5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
PubChem CID22685896
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H16O5/c1-13-14(11-18(23-13)19(20)21)12-22-15-7-9-17(10-8-15)24-16-5-3-2-4-6-16/h2-11H,12H2,1H3,(H,20,21)
InChIKeyDEMWPTRPJFBBPC-UHFFFAOYSA-N
XLogP4.66
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 54.66
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

4-[(4-carbamoylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62273259
5-methyl-4-(2-phenoxyethoxymethyl)furan-2-carboxylic acid
CID 62274131
5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
CID 62273090
4-[(3-methoxy-4-phenylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 68919722
4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 22685434
4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62275317
4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 65203374
5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid
CID 142927254
5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid
CID 18444604
5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid
CID 103250021
4-[[5-(hydrazinecarbonyl)-2-methylfuran-3-yl]methoxy]benzamide
CID 63575000
ethane;4-[[4-[(3E,6E)-7-methoxyocta-3,6-dien-3-yl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid
CID 142927156

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid (CID 22685896) is 5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1COc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is DEMWPTRPJFBBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-13-14(11-18(23-13)19(20)21)12-22-15-7-9-17(10-8-15)24-16-5-3-2-4-6-16/h2-11H,12H2,1H3,(H,20,21).
What are the key properties of 5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid?
5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 324.33 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 22685896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).