ethyl (2Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(methylhydrazinylidene)-3-oxopropanoate

C14H17BrN2O5 — CID 143535210

IUPACethyl (2Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(methylhydrazinylidene)-3-oxopropanoate
SMILESCCOC(=O)/C(=N\NC)C(=O)c1cc(Br)c(OC)cc1OC
InChIInChI=1S/C14H17BrN2O5/c1-5-22-14(19)12(17-16-2)13(18)8-6-9(15)11(21-4)7-10(8)20-3/h6-7,16H,5H2,1-4H3/b17-12-
InChIKeyHKVCZLWWHBUVFU-ATVHPVEESA-N
MW373.20 g/mol
LogP1.79
Rot. Bonds7

About ethyl (2Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(methylhydrazinylidene)-3-oxopropanoate

ethyl (2Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(methylhydrazinylidene)-3-oxopropanoate (PubChem CID 143535210) has the molecular formula C14H17BrN2O5 and a molecular weight of 373.20 g/mol. Its IUPAC name is ethyl (2Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(methylhydrazinylidene)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(methylhydrazinylidene)-3-oxopropanoate
PubChem CID143535210
Molecular FormulaC14H17BrN2O5
Molecular Weight373.20 g/mol
Exact Mass372.03
IUPAC Nameethyl (2Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(methylhydrazinylidene)-3-oxopropanoate
SMILESCCOC(=O)/C(=N\NC)C(=O)c1cc(Br)c(OC)cc1OC
InChIInChI=1S/C14H17BrN2O5/c1-5-22-14(19)12(17-16-2)13(18)8-6-9(15)11(21-4)7-10(8)20-3/h6-7,16H,5H2,1-4H3/b17-12-
InChIKeyHKVCZLWWHBUVFU-ATVHPVEESA-N
XLogP1.79
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one
CID 82050583
1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one
CID 82050580
2-amino-5-bromo-4-methoxy-N-methylbenzamide
CID 167259236
5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid
CID 117423954
ethyl 2-(2,5-dibromo-4-methylphenyl)-2-oxoacetate
CID 81473961
ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 117462293
ethyl 2-bromo-2-(methylhydrazinylidene)acetate
CID 86223130
5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate
CID 158306451
ethyl 2-(2,5-dichloro-3-methoxyphenyl)-2-oxoacetate
CID 117443637
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
CID 117352671
2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one
CID 65439724
ethyl 2-(5-fluoro-3-methoxy-2-methylphenyl)-2-oxoacetate
CID 117352680

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(methylhydrazinylidene)-3-oxopropanoate?
The IUPAC name of ethyl (2Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(methylhydrazinylidene)-3-oxopropanoate (CID 143535210) is ethyl (2Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(methylhydrazinylidene)-3-oxopropanoate.
What is the SMILES notation for ethyl (2Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(methylhydrazinylidene)-3-oxopropanoate?
The canonical SMILES for ethyl (2Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(methylhydrazinylidene)-3-oxopropanoate is CCOC(=O)/C(=N\NC)C(=O)c1cc(Br)c(OC)cc1OC.
What is the InChIKey of ethyl (2Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(methylhydrazinylidene)-3-oxopropanoate?
The InChIKey is HKVCZLWWHBUVFU-ATVHPVEESA-N. The full InChI is InChI=1S/C14H17BrN2O5/c1-5-22-14(19)12(17-16-2)13(18)8-6-9(15)11(21-4)7-10(8)20-3/h6-7,16H,5H2,1-4H3/b17-12-.
What are the key properties of ethyl (2Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(methylhydrazinylidene)-3-oxopropanoate?
ethyl (2Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(methylhydrazinylidene)-3-oxopropanoate has a molecular weight of 373.20 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(methylhydrazinylidene)-3-oxopropanoate is sourced from PubChem (CID 143535210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).