ethyl 5-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate

C25H17BrF3N3O4 — CID 11642568

IUPACethyl 5-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Oc3ccc(N(c4nc5c(Br)cc(F)cc5[nH]4)C(F)F)cc3)ccc2o1
InChIInChI=1S/C25H17BrF3N3O4/c1-2-34-23(33)21-10-13-9-17(7-8-20(13)36-21)35-16-5-3-15(4-6-16)32(24(28)29)25-30-19-12-14(27)11-18(26)22(19)31-25/h3-12,24H,2H2,1H3,(H,30,31)
InChIKeyGEWYUWSDPPJCKW-UHFFFAOYSA-N
MW560.33 g/mol
LogP7.54
Rot. Bonds7

About ethyl 5-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate

ethyl 5-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate (PubChem CID 11642568) has the molecular formula C25H17BrF3N3O4 and a molecular weight of 560.33 g/mol. Its IUPAC name is ethyl 5-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate
PubChem CID11642568
Molecular FormulaC25H17BrF3N3O4
Molecular Weight560.33 g/mol
Exact Mass559.04
IUPAC Nameethyl 5-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Oc3ccc(N(c4nc5c(Br)cc(F)cc5[nH]4)C(F)F)cc3)ccc2o1
InChIInChI=1S/C25H17BrF3N3O4/c1-2-34-23(33)21-10-13-9-17(7-8-20(13)36-21)35-16-5-3-15(4-6-16)32(24(28)29)25-30-19-12-14(27)11-18(26)22(19)31-25/h3-12,24H,2H2,1H3,(H,30,31)
InChIKeyGEWYUWSDPPJCKW-UHFFFAOYSA-N
XLogP7.54
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.33
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 5-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate (CID 11642568) is ethyl 5-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(Oc3ccc(N(c4nc5c(Br)cc(F)cc5[nH]4)C(F)F)cc3)ccc2o1.
What is the InChIKey of ethyl 5-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate?
The InChIKey is GEWYUWSDPPJCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrF3N3O4/c1-2-34-23(33)21-10-13-9-17(7-8-20(13)36-21)35-16-5-3-15(4-6-16)32(24(28)29)25-30-19-12-14(27)11-18(26)22(19)31-25/h3-12,24H,2H2,1H3,(H,30,31).
What are the key properties of ethyl 5-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate?
ethyl 5-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate has a molecular weight of 560.33 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 11642568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).