[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C20H19ClN2O7 — CID 18287617

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])cc(Cl)c1OC
InChIInChI=1S/C20H19ClN2O7/c1-12-5-4-6-15(23(26)27)19(12)22-17(24)11-30-18(25)8-7-13-9-14(21)20(29-3)16(10-13)28-2/h4-10H,11H2,1-3H3,(H,22,24)/b8-7+
InChIKeyFOACSNFFTKPWMP-BQYQJAHWSA-N
MW434.83 g/mol
LogP3.77
Rot. Bonds8

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 18287617) has the molecular formula C20H19ClN2O7 and a molecular weight of 434.83 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID18287617
Molecular FormulaC20H19ClN2O7
Molecular Weight434.83 g/mol
Exact Mass434.09
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])cc(Cl)c1OC
InChIInChI=1S/C20H19ClN2O7/c1-12-5-4-6-15(23(26)27)19(12)22-17(24)11-30-18(25)8-7-13-9-14(21)20(29-3)16(10-13)28-2/h4-10H,11H2,1-3H3,(H,22,24)/b8-7+
InChIKeyFOACSNFFTKPWMP-BQYQJAHWSA-N
XLogP3.77
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757602
[2-(2-chloro-6-methylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 75539135
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 41146362
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757671
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706297
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41356834
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4987646
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 55468705
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492798
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 28597676
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605309

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 18287617) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])cc(Cl)c1OC.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is FOACSNFFTKPWMP-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H19ClN2O7/c1-12-5-4-6-15(23(26)27)19(12)22-17(24)11-30-18(25)8-7-13-9-14(21)20(29-3)16(10-13)28-2/h4-10H,11H2,1-3H3,(H,22,24)/b8-7+.
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 434.83 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 18287617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).