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

C21H20O4 — CID 18444585

IUPAC4-[(4-phenylphenoxy)methyl]-5-propan-2-ylfuran-2-carboxylic acid
SMILESCC(C)c1oc(C(=O)O)cc1COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H20O4/c1-14(2)20-17(12-19(25-20)21(22)23)13-24-18-10-8-16(9-11-18)15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3,(H,22,23)
InChIKeyNLZYTUVWUDMOHY-UHFFFAOYSA-N
MW336.39 g/mol
LogP5.35
Rot. Bonds6

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

4-[(4-phenylphenoxy)methyl]-5-propan-2-ylfuran-2-carboxylic acid (PubChem CID 18444585) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[(4-phenylphenoxy)methyl]-5-propan-2-ylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-phenylphenoxy)methyl]-5-propan-2-ylfuran-2-carboxylic acid
PubChem CID18444585
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name4-[(4-phenylphenoxy)methyl]-5-propan-2-ylfuran-2-carboxylic acid
SMILESCC(C)c1oc(C(=O)O)cc1COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H20O4/c1-14(2)20-17(12-19(25-20)21(22)23)13-24-18-10-8-16(9-11-18)15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3,(H,22,23)
InChIKeyNLZYTUVWUDMOHY-UHFFFAOYSA-N
XLogP5.35
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.39
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-phenylphenoxy)methyl]-5-propan-2-ylfuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenylphenoxy)methyl]-5-propan-2-ylfuran-2-carboxylic acid?
The IUPAC name of 4-[(4-phenylphenoxy)methyl]-5-propan-2-ylfuran-2-carboxylic acid (CID 18444585) is 4-[(4-phenylphenoxy)methyl]-5-propan-2-ylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(4-phenylphenoxy)methyl]-5-propan-2-ylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(4-phenylphenoxy)methyl]-5-propan-2-ylfuran-2-carboxylic acid is CC(C)c1oc(C(=O)O)cc1COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-[(4-phenylphenoxy)methyl]-5-propan-2-ylfuran-2-carboxylic acid?
The InChIKey is NLZYTUVWUDMOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-14(2)20-17(12-19(25-20)21(22)23)13-24-18-10-8-16(9-11-18)15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3,(H,22,23).
What are the key properties of 4-[(4-phenylphenoxy)methyl]-5-propan-2-ylfuran-2-carboxylic acid?
4-[(4-phenylphenoxy)methyl]-5-propan-2-ylfuran-2-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenylphenoxy)methyl]-5-propan-2-ylfuran-2-carboxylic acid is sourced from PubChem (CID 18444585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).