[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate

C20H20N2O6 — CID 71953262

IUPAC[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(C=CC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C20H20N2O6/c1-3-27-17-8-4-15(5-9-17)6-11-20(24)28-13-19(23)21-18-10-7-16(22(25)26)12-14(18)2/h4-12H,3,13H2,1-2H3,(H,21,23)
InChIKeyJPJCTTZWCUCCCJ-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.50
Rot. Bonds8

About [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 71953262) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID71953262
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(C=CC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C20H20N2O6/c1-3-27-17-8-4-15(5-9-17)6-11-20(24)28-13-19(23)21-18-10-7-16(22(25)26)12-14(18)2/h4-12H,3,13H2,1-2H3,(H,21,23)
InChIKeyJPJCTTZWCUCCCJ-UHFFFAOYSA-N
XLogP3.50
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
ethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 55470256
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861070
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861566
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6219876
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2510111
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953264
2-(4-ethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3389799
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953247
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 875621
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664931
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate (CID 71953262) is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(C=CC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is JPJCTTZWCUCCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-3-27-17-8-4-15(5-9-17)6-11-20(24)28-13-19(23)21-18-10-7-16(22(25)26)12-14(18)2/h4-12H,3,13H2,1-2H3,(H,21,23).
What are the key properties of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate?
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 384.39 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 71953262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).