3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid

C22H14F2O4 — CID 90384393

IUPAC3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1
InChIInChI=1S/C22H14F2O4/c23-19-11-18(21-17(20(19)24)8-9-27-21)14-4-6-16(7-5-14)28-12-13-2-1-3-15(10-13)22(25)26/h1-11H,12H2,(H,25,26)
InChIKeyLOTMVYKPRCCCLR-UHFFFAOYSA-N
MW380.35 g/mol
LogP5.66
Rot. Bonds5

About 3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid

3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid (PubChem CID 90384393) has the molecular formula C22H14F2O4 and a molecular weight of 380.35 g/mol. Its IUPAC name is 3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid
PubChem CID90384393
Molecular FormulaC22H14F2O4
Molecular Weight380.35 g/mol
Exact Mass380.09
IUPAC Name3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1
InChIInChI=1S/C22H14F2O4/c23-19-11-18(21-17(20(19)24)8-9-27-21)14-4-6-16(7-5-14)28-12-13-2-1-3-15(10-13)22(25)26/h1-11H,12H2,(H,25,26)
InChIKeyLOTMVYKPRCCCLR-UHFFFAOYSA-N
XLogP5.66
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.35
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565705
2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 118872855
2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid
CID 118913550
2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid
CID 118872693
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
[2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate
CID 118872696
2-[[2-(3-amino-3-oxopropyl)-3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872764
3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid
CID 166380758
3-(1-benzofuran-6-yloxymethyl)benzoic acid
CID 155153911
3-[(4-thiophen-3-ylphenoxy)methyl]benzoic acid
CID 11623751
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid (CID 90384393) is 3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1.
What is the InChIKey of 3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid?
The InChIKey is LOTMVYKPRCCCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2O4/c23-19-11-18(21-17(20(19)24)8-9-27-21)14-4-6-16(7-5-14)28-12-13-2-1-3-15(10-13)22(25)26/h1-11H,12H2,(H,25,26).
What are the key properties of 3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid?
3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid has a molecular weight of 380.35 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 90384393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).