2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid

C18H12BrIN2O5 — CID 126015288

IUPAC2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)cc1
InChIInChI=1S/C18H12BrIN2O5/c19-12-5-11-6-15(27-17(11)14(20)7-12)18(25)22-21-8-10-1-3-13(4-2-10)26-9-16(23)24/h1-8H,9H2,(H,22,25)(H,23,24)/b21-8-
InChIKeyACSISMGQIOEUTQ-WNFQYIGGSA-N
MW543.11 g/mol
LogP4.03
Rot. Bonds6

About 2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 126015288) has the molecular formula C18H12BrIN2O5 and a molecular weight of 543.11 g/mol. Its IUPAC name is 2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID126015288
Molecular FormulaC18H12BrIN2O5
Molecular Weight543.11 g/mol
Exact Mass541.90
IUPAC Name2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)cc1
InChIInChI=1S/C18H12BrIN2O5/c19-12-5-11-6-15(27-17(11)14(20)7-12)18(25)22-21-8-10-1-3-13(4-2-10)26-9-16(23)24/h1-8H,9H2,(H,22,25)(H,23,24)/b21-8-
InChIKeyACSISMGQIOEUTQ-WNFQYIGGSA-N
XLogP4.03
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.11
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126026601
5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126016453
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide
CID 21376390
5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126249401
5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137023051
2-[4-[(Z)-[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 6261259
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)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015939
5,7-dibromo-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375855
5-bromo-N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015678
2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 21375797

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 126015288) is 2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)cc1.
What is the InChIKey of 2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is ACSISMGQIOEUTQ-WNFQYIGGSA-N. The full InChI is InChI=1S/C18H12BrIN2O5/c19-12-5-11-6-15(27-17(11)14(20)7-12)18(25)22-21-8-10-1-3-13(4-2-10)26-9-16(23)24/h1-8H,9H2,(H,22,25)(H,23,24)/b21-8-.
What are the key properties of 2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 543.11 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126015288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).