3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid

C24H16FNO6 — CID 58472548

IUPAC3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(-c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C24H16FNO6/c1-2-20(27)22-18-11-17(14-4-3-5-15(10-14)24(28)29)19(26(30)31)12-21(18)32-23(22)13-6-8-16(25)9-7-13/h3-12H,2H2,1H3,(H,28,29)
InChIKeyGDKMSVGBQSLQAN-UHFFFAOYSA-N
MW433.39 g/mol
LogP6.11
Rot. Bonds6

About 3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid

3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid (PubChem CID 58472548) has the molecular formula C24H16FNO6 and a molecular weight of 433.39 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid
PubChem CID58472548
Molecular FormulaC24H16FNO6
Molecular Weight433.39 g/mol
Exact Mass433.10
IUPAC Name3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(-c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C24H16FNO6/c1-2-20(27)22-18-11-17(14-4-3-5-15(10-14)24(28)29)19(26(30)31)12-21(18)32-23(22)13-6-8-16(25)9-7-13/h3-12H,2H2,1H3,(H,28,29)
InChIKeyGDKMSVGBQSLQAN-UHFFFAOYSA-N
XLogP6.11
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 160863065
[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate
CID 58472776
N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide
CID 149019144
1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
CID 159264814
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
CID 147718573
5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid
CID 141091885
3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 147671567
ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid
CID 144727167
3-(4-fluorophenyl)-4-nitrobenzoic acid
CID 46313085
N-[5-[3-(aminomethyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157470829
1-[2-(4-fluorophenyl)-5-[3-(2-pyrazin-2-ylacetyl)phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472569
2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275466

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid (CID 58472548) is 3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(-c3cccc(C(=O)O)c3)cc12.
What is the InChIKey of 3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid?
The InChIKey is GDKMSVGBQSLQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FNO6/c1-2-20(27)22-18-11-17(14-4-3-5-15(10-14)24(28)29)19(26(30)31)12-21(18)32-23(22)13-6-8-16(25)9-7-13/h3-12H,2H2,1H3,(H,28,29).
What are the key properties of 3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid?
3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid has a molecular weight of 433.39 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid is sourced from PubChem (CID 58472548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).