2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid

C24H17F2NO4 — CID 59275131

IUPAC2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3c(C)ccc(C(=O)O)c3F)cc12
InChIInChI=1S/C24H17F2NO4/c1-12-3-9-16(24(29)30)21(26)19(12)14-6-10-18-17(11-14)20(23(28)27-2)22(31-18)13-4-7-15(25)8-5-13/h3-11H,1-2H3,(H,27,28)(H,29,30)
InChIKeySLHNFLHDUYEIEC-UHFFFAOYSA-N
MW421.40 g/mol
LogP5.41
Rot. Bonds4

About 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid

2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid (PubChem CID 59275131) has the molecular formula C24H17F2NO4 and a molecular weight of 421.40 g/mol. Its IUPAC name is 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid
PubChem CID59275131
Molecular FormulaC24H17F2NO4
Molecular Weight421.40 g/mol
Exact Mass421.11
IUPAC Name2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3c(C)ccc(C(=O)O)c3F)cc12
InChIInChI=1S/C24H17F2NO4/c1-12-3-9-16(24(29)30)21(26)19(12)14-6-10-18-17(11-14)20(23(28)27-2)22(31-18)13-4-7-15(25)8-5-13/h3-11H,1-2H3,(H,27,28)(H,29,30)
InChIKeySLHNFLHDUYEIEC-UHFFFAOYSA-N
XLogP5.41
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.40
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275666
3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 143956974
5-acetyl-2-(4-fluorophenyl)-N,6-dimethyl-1-benzofuran-3-carboxamide
CID 70800629
ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 59275762
5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
[2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid
CID 144679662
6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 118682835
5-[4-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275720
ethane;2-(4-fluorophenyl)-N,4,5-trimethyl-1-benzofuran-3-carboxamide
CID 145056932
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 143956964
2-(4-fluorophenyl)-N,5-dimethyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89435876
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275443

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid?
The IUPAC name of 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid (CID 59275131) is 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid.
What is the SMILES notation for 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid?
The canonical SMILES for 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3c(C)ccc(C(=O)O)c3F)cc12.
What is the InChIKey of 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid?
The InChIKey is SLHNFLHDUYEIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO4/c1-12-3-9-16(24(29)30)21(26)19(12)14-6-10-18-17(11-14)20(23(28)27-2)22(31-18)13-4-7-15(25)8-5-13/h3-11H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid?
2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid has a molecular weight of 421.40 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid is sourced from PubChem (CID 59275131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).