5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid

C25H19FINO5 — CID 145374262

IUPAC5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid
SMILESCCOc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C25H19FINO5/c1-3-32-20-12-21-18(11-16(20)14-6-9-19(27)17(10-14)25(30)31)22(24(29)28-2)23(33-21)13-4-7-15(26)8-5-13/h4-12H,3H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyTUSQBXWFTKMHJX-UHFFFAOYSA-N
MW559.33 g/mol
LogP5.97
Rot. Bonds6

About 5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid

5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid (PubChem CID 145374262) has the molecular formula C25H19FINO5 and a molecular weight of 559.33 g/mol. Its IUPAC name is 5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid.

Molecular Properties

Compound Name5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid
PubChem CID145374262
Molecular FormulaC25H19FINO5
Molecular Weight559.33 g/mol
Exact Mass559.03
IUPAC Name5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid
SMILESCCOc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C25H19FINO5/c1-3-32-20-12-21-18(11-16(20)14-6-9-19(27)17(10-14)25(30)31)22(24(29)28-2)23(33-21)13-4-7-15(26)8-5-13/h4-12H,3H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyTUSQBXWFTKMHJX-UHFFFAOYSA-N
XLogP5.97
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.33
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 118682835
5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 122522134
6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 141498476
2-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275666
5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 130455181
tert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 160925804
ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 59275762
6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773431
2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid
CID 59275131
[6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 122499604
5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid
CID 123230045
2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 118684726

Frequently Asked Questions

What is the IUPAC name of 5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid?
The IUPAC name of 5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid (CID 145374262) is 5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid.
What is the SMILES notation for 5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid?
The canonical SMILES for 5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid is CCOc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid?
The InChIKey is TUSQBXWFTKMHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FINO5/c1-3-32-20-12-21-18(11-16(20)14-6-9-19(27)17(10-14)25(30)31)22(24(29)28-2)23(33-21)13-4-7-15(26)8-5-13/h4-12H,3H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid?
5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid has a molecular weight of 559.33 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid is sourced from PubChem (CID 145374262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).