methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate

C19H15BrN2O5 — CID 3744871

IUPACmethyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
SMILESCOC(=O)COc1ccc(Br)cc1C=NNC(=O)c1cc2ccccc2o1
InChIInChI=1S/C19H15BrN2O5/c1-25-18(23)11-26-15-7-6-14(20)8-13(15)10-21-22-19(24)17-9-12-4-2-3-5-16(12)27-17/h2-10H,11H2,1H3,(H,22,24)
InChIKeyNJMGGVSQHFESDE-UHFFFAOYSA-N
MW431.24 g/mol
LogP3.51
Rot. Bonds6

About methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate

methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate (PubChem CID 3744871) has the molecular formula C19H15BrN2O5 and a molecular weight of 431.24 g/mol. Its IUPAC name is methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
PubChem CID3744871
Molecular FormulaC19H15BrN2O5
Molecular Weight431.24 g/mol
Exact Mass430.02
IUPAC Namemethyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
SMILESCOC(=O)COc1ccc(Br)cc1C=NNC(=O)c1cc2ccccc2o1
InChIInChI=1S/C19H15BrN2O5/c1-25-18(23)11-26-15-7-6-14(20)8-13(15)10-21-22-19(24)17-9-12-4-2-3-5-16(12)27-17/h2-10H,11H2,1H3,(H,22,24)
InChIKeyNJMGGVSQHFESDE-UHFFFAOYSA-N
XLogP3.51
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 53.51
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

methyl 2-[2-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 5433413
ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
CID 1003027
5-bromo-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96886374
2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 958206
2-[2-[(Z)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 5426350
2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126193553
methyl 2-[4-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate
CID 1278903
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 6873936
ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 4690505
5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210
N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137162400
5,7-dibromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376071

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate?
The IUPAC name of methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate (CID 3744871) is methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate?
The canonical SMILES for methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate is COC(=O)COc1ccc(Br)cc1C=NNC(=O)c1cc2ccccc2o1.
What is the InChIKey of methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate?
The InChIKey is NJMGGVSQHFESDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O5/c1-25-18(23)11-26-15-7-6-14(20)8-13(15)10-21-22-19(24)17-9-12-4-2-3-5-16(12)27-17/h2-10H,11H2,1H3,(H,22,24).
What are the key properties of methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate?
methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate has a molecular weight of 431.24 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate is sourced from PubChem (CID 3744871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).