[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C20H20N2O8 — CID 8605309

IUPAC[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C20H20N2O8/c1-27-16-10-13(11-17(28-2)20(16)29-3)4-9-19(24)30-12-18(23)21-14-5-7-15(8-6-14)22(25)26/h4-11H,12H2,1-3H3,(H,21,23)/b9-4+
InChIKeyROMFQWDEUPZHBD-RUDMXATFSA-N
MW416.39 g/mol
LogP2.82
Rot. Bonds9

About [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 8605309) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID8605309
Molecular FormulaC20H20N2O8
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C20H20N2O8/c1-27-16-10-13(11-17(28-2)20(16)29-3)4-9-19(24)30-12-18(23)21-14-5-7-15(8-6-14)22(25)26/h4-11H,12H2,1-3H3,(H,21,23)/b9-4+
InChIKeyROMFQWDEUPZHBD-RUDMXATFSA-N
XLogP2.82
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966283
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534321
ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 40824635
[2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823147
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2360241
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823144
[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981216
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664931
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8955118
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823175

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 8605309) is [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is ROMFQWDEUPZHBD-RUDMXATFSA-N. The full InChI is InChI=1S/C20H20N2O8/c1-27-16-10-13(11-17(28-2)20(16)29-3)4-9-19(24)30-12-18(23)21-14-5-7-15(8-6-14)22(25)26/h4-11H,12H2,1-3H3,(H,21,23)/b9-4+.
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 416.39 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8605309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).