ethyl 2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

C22H21N3O7 — CID 4573847

IUPACethyl 2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc([N+](=O)[O-])cc3)ccc12
InChIInChI=1S/C22H21N3O7/c1-3-31-22(28)14(2)32-19-6-4-5-18-17(19)11-12-24(21(18)27)13-20(26)23-15-7-9-16(10-8-15)25(29)30/h4-12,14H,3,13H2,1-2H3,(H,23,26)
InChIKeyUJUOWBOILYZONZ-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.88
Rot. Bonds8

About ethyl 2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

ethyl 2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (PubChem CID 4573847) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
PubChem CID4573847
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Nameethyl 2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc([N+](=O)[O-])cc3)ccc12
InChIInChI=1S/C22H21N3O7/c1-3-31-22(28)14(2)32-19-6-4-5-18-17(19)11-12-24(21(18)27)13-20(26)23-15-7-9-16(10-8-15)25(29)30/h4-12,14H,3,13H2,1-2H3,(H,23,26)
InChIKeyUJUOWBOILYZONZ-UHFFFAOYSA-N
XLogP2.88
TPSA129.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The IUPAC name of ethyl 2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (CID 4573847) is ethyl 2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.
What is the SMILES notation for ethyl 2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The canonical SMILES for ethyl 2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc([N+](=O)[O-])cc3)ccc12.
What is the InChIKey of ethyl 2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The InChIKey is UJUOWBOILYZONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-3-31-22(28)14(2)32-19-6-4-5-18-17(19)11-12-24(21(18)27)13-20(26)23-15-7-9-16(10-8-15)25(29)30/h4-12,14H,3,13H2,1-2H3,(H,23,26).
What are the key properties of ethyl 2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
ethyl 2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate has a molecular weight of 439.42 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is sourced from PubChem (CID 4573847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).