[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C20H17ClN2O6 — CID 7486343

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H17ClN2O6/c1-2-11-28-16-7-3-14(4-8-16)5-10-20(25)29-13-19(24)22-15-6-9-17(21)18(12-15)23(26)27/h2-10,12H,1,11,13H2,(H,22,24)/b10-5+
InChIKeyPVNXTDOUNREZNU-BJMVGYQFSA-N
MW416.82 g/mol
LogP4.01
Rot. Bonds9

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 7486343) has the molecular formula C20H17ClN2O6 and a molecular weight of 416.82 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID7486343
Molecular FormulaC20H17ClN2O6
Molecular Weight416.82 g/mol
Exact Mass416.08
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H17ClN2O6/c1-2-11-28-16-7-3-14(4-8-16)5-10-20(25)29-13-19(24)22-15-6-9-17(21)18(12-15)23(26)27/h2-10,12H,1,11,13H2,(H,22,24)/b10-5+
InChIKeyPVNXTDOUNREZNU-BJMVGYQFSA-N
XLogP4.01
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486336
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2388527
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29142782
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41356244
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508614
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967640
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 18231041
N-(4-chloro-3-nitrophenyl)-2-(4-iodophenoxy)acetamide
CID 35987063
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41356834
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 71954253
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486250

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 7486343) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is PVNXTDOUNREZNU-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H17ClN2O6/c1-2-11-28-16-7-3-14(4-8-16)5-10-20(25)29-13-19(24)22-15-6-9-17(21)18(12-15)23(26)27/h2-10,12H,1,11,13H2,(H,22,24)/b10-5+.
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 416.82 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7486343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).