ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate

C20H21NO8 — CID 42656821

IUPACethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate
SMILESCCOC(=O)C(C(=O)c1cc(OC)c(OC)cc1OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21NO8/c1-5-29-20(23)18(12-6-8-13(9-7-12)21(24)25)19(22)14-10-16(27-3)17(28-4)11-15(14)26-2/h6-11,18H,5H2,1-4H3
InChIKeyFNLVQJVVQQFOIP-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.15
Rot. Bonds9

About ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate

ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate (PubChem CID 42656821) has the molecular formula C20H21NO8 and a molecular weight of 403.39 g/mol. Its IUPAC name is ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate
PubChem CID42656821
Molecular FormulaC20H21NO8
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Nameethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate
SMILESCCOC(=O)C(C(=O)c1cc(OC)c(OC)cc1OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21NO8/c1-5-29-20(23)18(12-6-8-13(9-7-12)21(24)25)19(22)14-10-16(27-3)17(28-4)11-15(14)26-2/h6-11,18H,5H2,1-4H3
InChIKeyFNLVQJVVQQFOIP-UHFFFAOYSA-N
XLogP3.15
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate (CID 42656821) is ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate is CCOC(=O)C(C(=O)c1cc(OC)c(OC)cc1OC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate?
The InChIKey is FNLVQJVVQQFOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO8/c1-5-29-20(23)18(12-6-8-13(9-7-12)21(24)25)19(22)14-10-16(27-3)17(28-4)11-15(14)26-2/h6-11,18H,5H2,1-4H3.
What are the key properties of ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate?
ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate has a molecular weight of 403.39 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 42656821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).