5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid

C18H12FNO5 — CID 141091885

IUPAC5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(C3CC3)cc12
InChIInChI=1S/C18H12FNO5/c19-11-5-3-10(4-6-11)17-16(18(21)22)13-7-12(9-1-2-9)14(20(23)24)8-15(13)25-17/h3-9H,1-2H2,(H,21,22)
InChIKeyQSROCTBHAHKYNS-UHFFFAOYSA-N
MW341.29 g/mol
LogP4.72
Rot. Bonds4

About 5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid

5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid (PubChem CID 141091885) has the molecular formula C18H12FNO5 and a molecular weight of 341.29 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid
PubChem CID141091885
Molecular FormulaC18H12FNO5
Molecular Weight341.29 g/mol
Exact Mass341.07
IUPAC Name5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(C3CC3)cc12
InChIInChI=1S/C18H12FNO5/c19-11-5-3-10(4-6-11)17-16(18(21)22)13-7-12(9-1-2-9)14(20(23)24)8-15(13)25-17/h3-9H,1-2H2,(H,21,22)
InChIKeyQSROCTBHAHKYNS-UHFFFAOYSA-N
XLogP4.72
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-carboxy-2-(4-fluorophenyl)-1-benzofuran-5-olate
CID 86640863
5-fluoro-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773376
5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71258761
6-(3-chloro-N-methylsulfonyl-4-nitroanilino)-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 131732254
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide
CID 71258768
5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 71258762
5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[methylsulfonyl(piperidin-4-yl)amino]-1-benzofuran-3-carboxylic acid
CID 142761422
3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid
CID 58472548
5-chloro-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773378
methyl 2-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-nitrophenyl]acetate
CID 71258760
methyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 71742621
2-(4-fluorophenyl)-5-methyl-7,8-dihydrofuro[3,2-g]quinoline-3-carboxylic acid
CID 121481080

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid?
The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid (CID 141091885) is 5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid is O=C(O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(C3CC3)cc12.
What is the InChIKey of 5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid?
The InChIKey is QSROCTBHAHKYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO5/c19-11-5-3-10(4-6-11)17-16(18(21)22)13-7-12(9-1-2-9)14(20(23)24)8-15(13)25-17/h3-9H,1-2H2,(H,21,22).
What are the key properties of 5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid?
5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid has a molecular weight of 341.29 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 141091885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).