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

C24H19BrN2O5 — CID 1003027

IUPACethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C=NNC(=O)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C24H19BrN2O5/c1-2-30-23(28)14-31-20-10-8-17(25)11-16(20)13-26-27-24(29)22-12-19-18-6-4-3-5-15(18)7-9-21(19)32-22/h3-13H,2,14H2,1H3,(H,27,29)
InChIKeyMYSDWOLZKHVVMV-UHFFFAOYSA-N
MW495.33 g/mol
LogP5.05
Rot. Bonds7

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

ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate (PubChem CID 1003027) has the molecular formula C24H19BrN2O5 and a molecular weight of 495.33 g/mol. Its IUPAC name is ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
PubChem CID1003027
Molecular FormulaC24H19BrN2O5
Molecular Weight495.33 g/mol
Exact Mass494.05
IUPAC Nameethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C=NNC(=O)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C24H19BrN2O5/c1-2-30-23(28)14-31-20-10-8-17(25)11-16(20)13-26-27-24(29)22-12-19-18-6-4-3-5-15(18)7-9-21(19)32-22/h3-13H,2,14H2,1H3,(H,27,29)
InChIKeyMYSDWOLZKHVVMV-UHFFFAOYSA-N
XLogP5.05
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.33
LogP ≤ 55.05
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-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
CID 3744871
ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 4690505
methyl 2-[2-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 5433413
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 91970189
N-[(Z)-(2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 5411631
2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126193553
N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876424
N-[(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1003012
N-[(E)-benzylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 11995312
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxyacetamide
CID 6876568
ethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate
CID 4607494
5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate (CID 1003027) is ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1C=NNC(=O)c1cc2c(ccc3ccccc32)o1.
What is the InChIKey of ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate?
The InChIKey is MYSDWOLZKHVVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O5/c1-2-30-23(28)14-31-20-10-8-17(25)11-16(20)13-26-27-24(29)22-12-19-18-6-4-3-5-15(18)7-9-21(19)32-22/h3-13H,2,14H2,1H3,(H,27,29).
What are the key properties of ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate?
ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate has a molecular weight of 495.33 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate is sourced from PubChem (CID 1003027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).