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

C19H16O4 — CID 786859

IUPAC5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H16O4/c1-13-16(11-18(23-13)19(20)21)12-22-17-9-7-15(8-10-17)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21)
InChIKeyCHBRWBFWESIPKH-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.53
Rot. Bonds5

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

5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-carboxylic acid (PubChem CID 786859) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-carboxylic acid
PubChem CID786859
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H16O4/c1-13-16(11-18(23-13)19(20)21)12-22-17-9-7-15(8-10-17)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21)
InChIKeyCHBRWBFWESIPKH-UHFFFAOYSA-N
XLogP4.53
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-carboxylic acid (CID 786859) is 5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is CHBRWBFWESIPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-13-16(11-18(23-13)19(20)21)12-22-17-9-7-15(8-10-17)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21).
What are the key properties of 5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-carboxylic acid?
5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 786859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).