5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid

C20H15F3O4 — CID 18444604

IUPAC5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H15F3O4/c1-12-15(10-18(27-12)19(24)25)11-26-17-7-3-5-14(9-17)13-4-2-6-16(8-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,25)
InChIKeyJLDFSPDWTPDMJI-UHFFFAOYSA-N
MW376.33 g/mol
LogP5.55
Rot. Bonds5

About 5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid

5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 18444604) has the molecular formula C20H15F3O4 and a molecular weight of 376.33 g/mol. Its IUPAC name is 5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID18444604
Molecular FormulaC20H15F3O4
Molecular Weight376.33 g/mol
Exact Mass376.09
IUPAC Name5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H15F3O4/c1-12-15(10-18(27-12)19(24)25)11-26-17-7-3-5-14(9-17)13-4-2-6-16(8-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,25)
InChIKeyJLDFSPDWTPDMJI-UHFFFAOYSA-N
XLogP5.55
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.33
LogP ≤ 55.55
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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Related Compounds

5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
CID 22685896
5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
CID 62273090
3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117219656
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-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 65203374
2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-5-carboxylic acid
CID 117187952
4-[(4-phenylphenoxy)methyl]-5-(trifluoromethyl)furan-2-carboxylic acid
CID 18444588
4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-methylfuran-2-carboxylic acid
CID 102721461
2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 11723882
2-[3-ethoxy-5-[3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
CID 59820537
4-[(4-carbamoylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62273259

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid (CID 18444604) is 5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1COc1cccc(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is JLDFSPDWTPDMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O4/c1-12-15(10-18(27-12)19(24)25)11-26-17-7-3-5-14(9-17)13-4-2-6-16(8-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,25).
What are the key properties of 5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid?
5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 376.33 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 18444604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).