methyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate

C19H14BrClN2O5 — CID 1278903

IUPACmethyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(C=NNC(=O)c2cc3ccccc3o2)cc1Br
InChIInChI=1S/C19H14BrClN2O5/c1-26-17(24)10-27-18-13(20)6-11(7-14(18)21)9-22-23-19(25)16-8-12-4-2-3-5-15(12)28-16/h2-9H,10H2,1H3,(H,23,25)
InChIKeyJXPJPUMPIIUJDP-UHFFFAOYSA-N
MW465.69 g/mol
LogP4.16
Rot. Bonds6

About methyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate

methyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate (PubChem CID 1278903) has the molecular formula C19H14BrClN2O5 and a molecular weight of 465.69 g/mol. Its IUPAC name is methyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate
PubChem CID1278903
Molecular FormulaC19H14BrClN2O5
Molecular Weight465.69 g/mol
Exact Mass463.98
IUPAC Namemethyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(C=NNC(=O)c2cc3ccccc3o2)cc1Br
InChIInChI=1S/C19H14BrClN2O5/c1-26-17(24)10-27-18-13(20)6-11(7-14(18)21)9-22-23-19(25)16-8-12-4-2-3-5-15(12)28-16/h2-9H,10H2,1H3,(H,23,25)
InChIKeyJXPJPUMPIIUJDP-UHFFFAOYSA-N
XLogP4.16
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.69
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3752024
N-[(E)-(3-bromo-5-chloro-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173683
methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126191355
methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
CID 3744871
methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate
CID 126194635
N-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5433423
N-[[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 3419462
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96883350
2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 21375797
N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193925
N-[(E)-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191510
5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126024892

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate?
The IUPAC name of methyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate (CID 1278903) is methyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate is COC(=O)COc1c(Cl)cc(C=NNC(=O)c2cc3ccccc3o2)cc1Br.
What is the InChIKey of methyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate?
The InChIKey is JXPJPUMPIIUJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN2O5/c1-26-17(24)10-27-18-13(20)6-11(7-14(18)21)9-22-23-19(25)16-8-12-4-2-3-5-15(12)28-16/h2-9H,10H2,1H3,(H,23,25).
What are the key properties of methyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate?
methyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate has a molecular weight of 465.69 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate is sourced from PubChem (CID 1278903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).