6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid

C21H22FNO4 — CID 142773431

IUPAC6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
SMILESCCOc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1N(CC)CC
InChIInChI=1S/C21H22FNO4/c1-4-23(5-2)16-12-17-15(11-18(16)26-6-3)19(21(24)25)20(27-17)13-7-9-14(22)10-8-13/h7-12H,4-6H2,1-3H3,(H,24,25)
InChIKeyCNTOBYGRKZMQKL-UHFFFAOYSA-N
MW371.41 g/mol
LogP5.18
Rot. Bonds7

About 6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid

6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid (PubChem CID 142773431) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is 6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
PubChem CID142773431
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
SMILESCCOc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1N(CC)CC
InChIInChI=1S/C21H22FNO4/c1-4-23(5-2)16-12-17-15(11-18(16)26-6-3)19(21(24)25)20(27-17)13-7-9-14(22)10-8-13/h7-12H,4-6H2,1-3H3,(H,24,25)
InChIKeyCNTOBYGRKZMQKL-UHFFFAOYSA-N
XLogP5.18
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.41
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 122499604
2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid
CID 91485078
2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142778342
6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 118682835
2-(4-fluorophenyl)-6-[methylsulfonyl(1,3-thiazol-2-ylmethyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773584
5-fluoro-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773376
6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773399
6-acetyl-5-ethyl-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773369
6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 149158318
5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-(methylsulfonylmethylamino)-1-benzofuran-3-carboxylic acid
CID 142773433
6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 145142070
2-(4-fluorophenyl)-6-(1H-imidazol-2-yl)-5-methoxy-1-benzofuran-3-carboxylic acid
CID 142773481

Frequently Asked Questions

What is the IUPAC name of 6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid?
The IUPAC name of 6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid (CID 142773431) is 6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid is CCOc1cc2c(C(=O)O)c(-c3ccc(F)cc3)oc2cc1N(CC)CC.
What is the InChIKey of 6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid?
The InChIKey is CNTOBYGRKZMQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-4-23(5-2)16-12-17-15(11-18(16)26-6-3)19(21(24)25)20(27-17)13-7-9-14(22)10-8-13/h7-12H,4-6H2,1-3H3,(H,24,25).
What are the key properties of 6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid?
6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid has a molecular weight of 371.41 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 142773431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).