azane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride

C34H28Br2ClF2FeN3O8 — CID 159870842

IUPACazane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(N)c(Br)cc12.CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(Br)cc12.Cl.N.[Fe]
InChIInChI=1S/C17H11BrFNO5.C17H13BrFNO3.ClH.Fe.H3N/c1-2-24-17(21)15-11-7-12(18)13(20(22)23)8-14(11)25-16(15)9-3-5-10(19)6-4-9;1-2-22-17(21)15-11-7-12(18)13(20)8-14(11)23-16(15)9-3-5-10(19)6-4-9;;;/h3-8H,2H2,1H3;3-8H,2,20H2,1H3;1H;;1H3
InChIKeyZBISRMQQKMGGEP-UHFFFAOYSA-N
MW895.71 g/mol
LogP10.43
Rot. Bonds7

About azane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride

azane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride (PubChem CID 159870842) has the molecular formula C34H28Br2ClF2FeN3O8 and a molecular weight of 895.71 g/mol. Its IUPAC name is azane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride.

Molecular Properties

Compound Nameazane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride
PubChem CID159870842
Molecular FormulaC34H28Br2ClF2FeN3O8
Molecular Weight895.71 g/mol
Exact Mass892.92
IUPAC Nameazane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(N)c(Br)cc12.CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(Br)cc12.Cl.N.[Fe]
InChIInChI=1S/C17H11BrFNO5.C17H13BrFNO3.ClH.Fe.H3N/c1-2-24-17(21)15-11-7-12(18)13(20(22)23)8-14(11)25-16(15)9-3-5-10(19)6-4-9;1-2-22-17(21)15-11-7-12(18)13(20)8-14(11)23-16(15)9-3-5-10(19)6-4-9;;;/h3-8H,2H2,1H3;3-8H,2,20H2,1H3;1H;;1H3
InChIKeyZBISRMQQKMGGEP-UHFFFAOYSA-N
XLogP10.43
TPSA183.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.71
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride?
The IUPAC name of azane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride (CID 159870842) is azane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride.
What is the SMILES notation for azane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride?
The canonical SMILES for azane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride is CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(N)c(Br)cc12.CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(Br)cc12.Cl.N.[Fe].
What is the InChIKey of azane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride?
The InChIKey is ZBISRMQQKMGGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFNO5.C17H13BrFNO3.ClH.Fe.H3N/c1-2-24-17(21)15-11-7-12(18)13(20(22)23)8-14(11)25-16(15)9-3-5-10(19)6-4-9;1-2-22-17(21)15-11-7-12(18)13(20)8-14(11)23-16(15)9-3-5-10(19)6-4-9;;;/h3-8H,2H2,1H3;3-8H,2,20H2,1H3;1H;;1H3.
What are the key properties of azane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride?
azane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride has a molecular weight of 895.71 g/mol, XLogP of 10.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride is sourced from PubChem (CID 159870842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).