ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

C18H18N4O8 — CID 126214584

IUPACethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C18H18N4O8/c1-3-29-18(23)11-30-17-8-12(4-7-16(17)28-2)10-19-20-14-6-5-13(21(24)25)9-15(14)22(26)27/h4-10,20H,3,11H2,1-2H3/b19-10+
InChIKeyBEOYWQAPYBTISV-VXLYETTFSA-N
MW418.36 g/mol
LogP2.90
Rot. Bonds10

About ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 126214584) has the molecular formula C18H18N4O8 and a molecular weight of 418.36 g/mol. Its IUPAC name is ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID126214584
Molecular FormulaC18H18N4O8
Molecular Weight418.36 g/mol
Exact Mass418.11
IUPAC Nameethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C18H18N4O8/c1-3-29-18(23)11-30-17-8-12(4-7-16(17)28-2)10-19-20-14-6-5-13(21(24)25)9-15(14)22(26)27/h4-10,20H,3,11H2,1-2H3/b19-10+
InChIKeyBEOYWQAPYBTISV-VXLYETTFSA-N
XLogP2.90
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126013668
[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 4506105
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 3280736
4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 136671550
N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline
CID 6264604
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 3525992
methyl N-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl]carbamate
CID 18531970
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6229262
2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 126015283
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 21370898
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111745

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (CID 126214584) is ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC.
What is the InChIKey of ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is BEOYWQAPYBTISV-VXLYETTFSA-N. The full InChI is InChI=1S/C18H18N4O8/c1-3-29-18(23)11-30-17-8-12(4-7-16(17)28-2)10-19-20-14-6-5-13(21(24)25)9-15(14)22(26)27/h4-10,20H,3,11H2,1-2H3/b19-10+.
What are the key properties of ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 418.36 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 126214584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).