2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid

C18H10Br3ClN2O5 — CID 21375797

IUPAC2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(Cl)cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1Br
InChIInChI=1S/C18H10Br3ClN2O5/c19-10-3-9-4-14(29-16(9)12(21)5-10)18(27)24-23-6-8-1-11(20)17(13(22)2-8)28-7-15(25)26/h1-6H,7H2,(H,24,27)(H,25,26)/b23-6-
InChIKeyIVXWZDVBSFRHAX-OUBWWKSTSA-N
MW609.45 g/mol
LogP5.60
Rot. Bonds6

About 2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 21375797) has the molecular formula C18H10Br3ClN2O5 and a molecular weight of 609.45 g/mol. Its IUPAC name is 2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID21375797
Molecular FormulaC18H10Br3ClN2O5
Molecular Weight609.45 g/mol
Exact Mass605.78
IUPAC Name2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(Cl)cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1Br
InChIInChI=1S/C18H10Br3ClN2O5/c19-10-3-9-4-14(29-16(9)12(21)5-10)18(27)24-23-6-8-1-11(20)17(13(22)2-8)28-7-15(25)26/h1-6H,7H2,(H,24,27)(H,25,26)/b23-6-
InChIKeyIVXWZDVBSFRHAX-OUBWWKSTSA-N
XLogP5.60
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.45
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126025002
ethyl 2-[2-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 21375925
5,7-dibromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376102
5,7-dibromo-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375855
methyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate
CID 1278903
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide
CID 21376390
5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376254
2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126015288
5,7-dibromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375524
5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375614
5,7-dibromo-N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375917
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 2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 21375797) is 2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1c(Cl)cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1Br.
What is the InChIKey of 2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is IVXWZDVBSFRHAX-OUBWWKSTSA-N. The full InChI is InChI=1S/C18H10Br3ClN2O5/c19-10-3-9-4-14(29-16(9)12(21)5-10)18(27)24-23-6-8-1-11(20)17(13(22)2-8)28-7-15(25)26/h1-6H,7H2,(H,24,27)(H,25,26)/b23-6-.
What are the key properties of 2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 609.45 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 21375797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).