[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

C20H19ClN2O5 — CID 41356834

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19ClN2O5/c1-3-15-6-4-5-13(2)20(15)22-18(24)12-28-19(25)10-8-14-7-9-16(21)17(11-14)23(26)27/h4-11H,3,12H2,1-2H3,(H,22,24)/b10-8+
InChIKeyXULSXHXMVUFAGE-CSKARUKUSA-N
MW402.83 g/mol
LogP4.31
Rot. Bonds7

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (PubChem CID 41356834) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
PubChem CID41356834
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19ClN2O5/c1-3-15-6-4-5-13(2)20(15)22-18(24)12-28-19(25)10-8-14-7-9-16(21)17(11-14)23(26)27/h4-11H,3,12H2,1-2H3,(H,22,24)/b10-8+
InChIKeyXULSXHXMVUFAGE-CSKARUKUSA-N
XLogP4.31
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 18231041
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41357847
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41356244
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757602
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29142782
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2388527
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 18287617
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2700954
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622205
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 71954253
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486343

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (CID 41356834) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is CCc1cccc(C)c1NC(=O)COC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The InChIKey is XULSXHXMVUFAGE-CSKARUKUSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-3-15-6-4-5-13(2)20(15)22-18(24)12-28-19(25)10-8-14-7-9-16(21)17(11-14)23(26)27/h4-11H,3,12H2,1-2H3,(H,22,24)/b10-8+.
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate has a molecular weight of 402.83 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 41356834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).