7-[4-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylic acid

C23H13ClF3N3O4 — CID 11663134

IUPAC7-[4-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cccc(Oc3ccc(N(c4nc5c(Cl)cc(F)cc5[nH]4)C(F)F)cc3)c2o1
InChIInChI=1S/C23H13ClF3N3O4/c24-15-9-12(25)10-16-19(15)29-23(28-16)30(22(26)27)13-4-6-14(7-5-13)33-17-3-1-2-11-8-18(21(31)32)34-20(11)17/h1-10,22H,(H,28,29)(H,31,32)
InChIKeyJELVVZDOUXBYJU-UHFFFAOYSA-N
MW487.82 g/mol
LogP6.95
Rot. Bonds6

About 7-[4-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylic acid

7-[4-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylic acid (PubChem CID 11663134) has the molecular formula C23H13ClF3N3O4 and a molecular weight of 487.82 g/mol. Its IUPAC name is 7-[4-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylic acid
PubChem CID11663134
Molecular FormulaC23H13ClF3N3O4
Molecular Weight487.82 g/mol
Exact Mass487.05
IUPAC Name7-[4-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cccc(Oc3ccc(N(c4nc5c(Cl)cc(F)cc5[nH]4)C(F)F)cc3)c2o1
InChIInChI=1S/C23H13ClF3N3O4/c24-15-9-12(25)10-16-19(15)29-23(28-16)30(22(26)27)13-4-6-14(7-5-13)33-17-3-1-2-11-8-18(21(31)32)34-20(11)17/h1-10,22H,(H,28,29)(H,31,32)
InChIKeyJELVVZDOUXBYJU-UHFFFAOYSA-N
XLogP6.95
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.82
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-[4-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylic acid (CID 11663134) is 7-[4-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-[4-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-[4-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cccc(Oc3ccc(N(c4nc5c(Cl)cc(F)cc5[nH]4)C(F)F)cc3)c2o1.
What is the InChIKey of 7-[4-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylic acid?
The InChIKey is JELVVZDOUXBYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF3N3O4/c24-15-9-12(25)10-16-19(15)29-23(28-16)30(22(26)27)13-4-6-14(7-5-13)33-17-3-1-2-11-8-18(21(31)32)34-20(11)17/h1-10,22H,(H,28,29)(H,31,32).
What are the key properties of 7-[4-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylic acid?
7-[4-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylic acid has a molecular weight of 487.82 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 11663134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).