6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid

C21H22FNO4 — CID 142773399

IUPAC6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
SMILESCC(C)Oc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1CN(C)C
InChIInChI=1S/C21H22FNO4/c1-12(2)26-17-10-16-18(9-14(17)11-23(3)4)27-20(19(16)21(24)25)13-5-7-15(22)8-6-13/h5-10,12H,11H2,1-4H3,(H,24,25)
InChIKeyIMALDVAAWCTQBL-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.79
Rot. Bonds6

About 6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid

6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid (PubChem CID 142773399) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
PubChem CID142773399
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
SMILESCC(C)Oc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1CN(C)C
InChIInChI=1S/C21H22FNO4/c1-12(2)26-17-10-16-18(9-14(17)11-23(3)4)27-20(19(16)21(24)25)13-5-7-15(22)8-6-13/h5-10,12H,11H2,1-4H3,(H,24,25)
InChIKeyIMALDVAAWCTQBL-UHFFFAOYSA-N
XLogP4.79
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 149158318
2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142778342
6-(carbamoylamino)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773577
2-(4-fluorophenyl)-5-propan-2-yloxy-6-pyridin-3-yl-1-benzofuran-3-carboxylic acid
CID 142773646
2-(4-fluorophenyl)-6-(1,3-oxazol-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773595
2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773650
6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773499
6-(cyclobutylsulfamoyl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773432
2-(4-fluorophenyl)-6-(3-hydroxypiperidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773533
2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773584
carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90789103
6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773431

Frequently Asked Questions

What is the IUPAC name of 6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
The IUPAC name of 6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid (CID 142773399) is 6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid is CC(C)Oc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1CN(C)C.
What is the InChIKey of 6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
The InChIKey is IMALDVAAWCTQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-12(2)26-17-10-16-18(9-14(17)11-23(3)4)27-20(19(16)21(24)25)13-5-7-15(22)8-6-13/h5-10,12H,11H2,1-4H3,(H,24,25).
What are the key properties of 6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid has a molecular weight of 371.41 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 142773399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).