5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

C16H8BrI3N2O3 — CID 137023051

IUPAC5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1cc(I)c(O)c(I)c1)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C16H8BrI3N2O3/c17-9-3-8-4-13(25-15(8)12(20)5-9)16(24)22-21-6-7-1-10(18)14(23)11(19)2-7/h1-6,23H,(H,22,24)/b21-6-
InChIKeyCPNSTJVXRFUHRT-MPUCSWFWSA-N
MW736.87 g/mol
LogP5.48
Rot. Bonds3

About 5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 137023051) has the molecular formula C16H8BrI3N2O3 and a molecular weight of 736.87 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
PubChem CID137023051
Molecular FormulaC16H8BrI3N2O3
Molecular Weight736.87 g/mol
Exact Mass735.69
IUPAC Name5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1cc(I)c(O)c(I)c1)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C16H8BrI3N2O3/c17-9-3-8-4-13(25-15(8)12(20)5-9)16(24)22-21-6-7-1-10(18)14(23)11(19)2-7/h1-6,23H,(H,22,24)/b21-6-
InChIKeyCPNSTJVXRFUHRT-MPUCSWFWSA-N
XLogP5.48
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.87
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126249401
5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015939
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137173040
2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126015288
5,7-dibromo-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375855
5-bromo-7-iodo-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126026601
5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 50855509
5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126025002
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173741
5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375614
5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015756
5-bromo-N-[(Z)-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022121

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 137023051) is 5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is O=C(N/N=C\c1cc(I)c(O)c(I)c1)c1cc2cc(Br)cc(I)c2o1.
What is the InChIKey of 5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The InChIKey is CPNSTJVXRFUHRT-MPUCSWFWSA-N. The full InChI is InChI=1S/C16H8BrI3N2O3/c17-9-3-8-4-13(25-15(8)12(20)5-9)16(24)22-21-6-7-1-10(18)14(23)11(19)2-7/h1-6,23H,(H,22,24)/b21-6-.
What are the key properties of 5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 736.87 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 137023051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).