ethyl 2-[3-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoquinoxalin-1-yl]acetate

C21H22N4O5 — CID 73351003

IUPACethyl 2-[3-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoquinoxalin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c(N/N=C/c2c(OC)cccc2OC)nc2ccccc21
InChIInChI=1S/C21H22N4O5/c1-4-30-19(26)13-25-16-9-6-5-8-15(16)23-20(21(25)27)24-22-12-14-17(28-2)10-7-11-18(14)29-3/h5-12H,4,13H2,1-3H3,(H,23,24)/b22-12+
InChIKeyNREIBOAGLPSGKL-WSDLNYQXSA-N
MW410.43 g/mol
LogP2.42
Rot. Bonds8

About ethyl 2-[3-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoquinoxalin-1-yl]acetate

ethyl 2-[3-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoquinoxalin-1-yl]acetate (PubChem CID 73351003) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl 2-[3-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoquinoxalin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoquinoxalin-1-yl]acetate
PubChem CID73351003
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Nameethyl 2-[3-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoquinoxalin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c(N/N=C/c2c(OC)cccc2OC)nc2ccccc21
InChIInChI=1S/C21H22N4O5/c1-4-30-19(26)13-25-16-9-6-5-8-15(16)23-20(21(25)27)24-22-12-14-17(28-2)10-7-11-18(14)29-3/h5-12H,4,13H2,1-3H3,(H,23,24)/b22-12+
InChIKeyNREIBOAGLPSGKL-WSDLNYQXSA-N
XLogP2.42
TPSA104.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoquinoxalin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoquinoxalin-1-yl]acetate (CID 73351003) is ethyl 2-[3-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoquinoxalin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoquinoxalin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoquinoxalin-1-yl]acetate is CCOC(=O)Cn1c(=O)c(N/N=C/c2c(OC)cccc2OC)nc2ccccc21.
What is the InChIKey of ethyl 2-[3-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoquinoxalin-1-yl]acetate?
The InChIKey is NREIBOAGLPSGKL-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-4-30-19(26)13-25-16-9-6-5-8-15(16)23-20(21(25)27)24-22-12-14-17(28-2)10-7-11-18(14)29-3/h5-12H,4,13H2,1-3H3,(H,23,24)/b22-12+.
What are the key properties of ethyl 2-[3-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoquinoxalin-1-yl]acetate?
ethyl 2-[3-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoquinoxalin-1-yl]acetate has a molecular weight of 410.43 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoquinoxalin-1-yl]acetate is sourced from PubChem (CID 73351003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).