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

C18H15ClN2O6 — CID 8605036

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN2O6/c1-26-14-4-2-3-12(9-14)5-8-18(23)27-11-17(22)20-15-7-6-13(19)10-16(15)21(24)25/h2-10H,11H2,1H3,(H,20,22)/b8-5+
InChIKeyFXXGWGZIHRZGBQ-VMPITWQZSA-N
MW390.78 g/mol
LogP3.45
Rot. Bonds7

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

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 8605036) has the molecular formula C18H15ClN2O6 and a molecular weight of 390.78 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID8605036
Molecular FormulaC18H15ClN2O6
Molecular Weight390.78 g/mol
Exact Mass390.06
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN2O6/c1-26-14-4-2-3-12(9-14)5-8-18(23)27-11-17(22)20-15-7-6-13(19)10-16(15)21(24)25/h2-10H,11H2,1H3,(H,20,22)/b8-5+
InChIKeyFXXGWGZIHRZGBQ-VMPITWQZSA-N
XLogP3.45
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 53.45
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-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603947
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794290
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 16525508
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 29142984
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663913
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981215
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543537
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850318
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485682
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567979
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486336
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 8605036) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is FXXGWGZIHRZGBQ-VMPITWQZSA-N. The full InChI is InChI=1S/C18H15ClN2O6/c1-26-14-4-2-3-12(9-14)5-8-18(23)27-11-17(22)20-15-7-6-13(19)10-16(15)21(24)25/h2-10H,11H2,1H3,(H,20,22)/b8-5+.
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 390.78 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8605036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).