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

C23H16FNO4 — CID 59275156

IUPAC4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(C(=O)O)cc3)cc12
InChIInChI=1S/C23H16FNO4/c1-25-22(26)20-18-12-16(13-2-4-15(5-3-13)23(27)28)8-11-19(18)29-21(20)14-6-9-17(24)10-7-14/h2-12H,1H3,(H,25,26)(H,27,28)
InChIKeyXCMJYSZNLFSWSM-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.96
Rot. Bonds4

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

4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid (PubChem CID 59275156) has the molecular formula C23H16FNO4 and a molecular weight of 389.38 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
PubChem CID59275156
Molecular FormulaC23H16FNO4
Molecular Weight389.38 g/mol
Exact Mass389.11
IUPAC Name4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(C(=O)O)cc3)cc12
InChIInChI=1S/C23H16FNO4/c1-25-22(26)20-18-12-16(13-2-4-15(5-3-13)23(27)28)8-11-19(18)29-21(20)14-6-9-17(24)10-7-14/h2-12H,1H3,(H,25,26)(H,27,28)
InChIKeyXCMJYSZNLFSWSM-UHFFFAOYSA-N
XLogP4.96
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid?
The IUPAC name of 4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid (CID 59275156) is 4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(C(=O)O)cc3)cc12.
What is the InChIKey of 4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid?
The InChIKey is XCMJYSZNLFSWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO4/c1-25-22(26)20-18-12-16(13-2-4-15(5-3-13)23(27)28)8-11-19(18)29-21(20)14-6-9-17(24)10-7-14/h2-12H,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid?
4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid has a molecular weight of 389.38 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid is sourced from PubChem (CID 59275156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).