[2-[(1,3-dioxobenzo[de]isoquinolin-4-yl)-prop-2-enoyloxyamino]-2-oxoethyl] prop-2-enoate

C20H14N2O7 — CID 175304576

IUPAC[2-[(1,3-dioxobenzo[de]isoquinolin-4-yl)-prop-2-enoyloxyamino]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)N(OC(=O)C=C)c1ccc2cccc3c2c1C(=O)NC3=O
InChIInChI=1S/C20H14N2O7/c1-3-15(24)28-10-14(23)22(29-16(25)4-2)13-9-8-11-6-5-7-12-17(11)18(13)20(27)21-19(12)26/h3-9H,1-2,10H2,(H,21,26,27)
InChIKeyMVTFZLKGJGWPSG-UHFFFAOYSA-N
MW394.34 g/mol
LogP1.43
Rot. Bonds5

About [2-[(1,3-dioxobenzo[de]isoquinolin-4-yl)-prop-2-enoyloxyamino]-2-oxoethyl] prop-2-enoate

[2-[(1,3-dioxobenzo[de]isoquinolin-4-yl)-prop-2-enoyloxyamino]-2-oxoethyl] prop-2-enoate (PubChem CID 175304576) has the molecular formula C20H14N2O7 and a molecular weight of 394.34 g/mol. Its IUPAC name is [2-[(1,3-dioxobenzo[de]isoquinolin-4-yl)-prop-2-enoyloxyamino]-2-oxoethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(1,3-dioxobenzo[de]isoquinolin-4-yl)-prop-2-enoyloxyamino]-2-oxoethyl] prop-2-enoate
PubChem CID175304576
Molecular FormulaC20H14N2O7
Molecular Weight394.34 g/mol
Exact Mass394.08
IUPAC Name[2-[(1,3-dioxobenzo[de]isoquinolin-4-yl)-prop-2-enoyloxyamino]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)N(OC(=O)C=C)c1ccc2cccc3c2c1C(=O)NC3=O
InChIInChI=1S/C20H14N2O7/c1-3-15(24)28-10-14(23)22(29-16(25)4-2)13-9-8-11-6-5-7-12-17(11)18(13)20(27)21-19(12)26/h3-9H,1-2,10H2,(H,21,26,27)
InChIKeyMVTFZLKGJGWPSG-UHFFFAOYSA-N
XLogP1.43
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-dioxobenzo[de]isoquinolin-4-yl)-prop-2-enoyloxyamino]-2-oxoethyl] prop-2-enoate?
The IUPAC name of [2-[(1,3-dioxobenzo[de]isoquinolin-4-yl)-prop-2-enoyloxyamino]-2-oxoethyl] prop-2-enoate (CID 175304576) is [2-[(1,3-dioxobenzo[de]isoquinolin-4-yl)-prop-2-enoyloxyamino]-2-oxoethyl] prop-2-enoate.
What is the SMILES notation for [2-[(1,3-dioxobenzo[de]isoquinolin-4-yl)-prop-2-enoyloxyamino]-2-oxoethyl] prop-2-enoate?
The canonical SMILES for [2-[(1,3-dioxobenzo[de]isoquinolin-4-yl)-prop-2-enoyloxyamino]-2-oxoethyl] prop-2-enoate is C=CC(=O)OCC(=O)N(OC(=O)C=C)c1ccc2cccc3c2c1C(=O)NC3=O.
What is the InChIKey of [2-[(1,3-dioxobenzo[de]isoquinolin-4-yl)-prop-2-enoyloxyamino]-2-oxoethyl] prop-2-enoate?
The InChIKey is MVTFZLKGJGWPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O7/c1-3-15(24)28-10-14(23)22(29-16(25)4-2)13-9-8-11-6-5-7-12-17(11)18(13)20(27)21-19(12)26/h3-9H,1-2,10H2,(H,21,26,27).
What are the key properties of [2-[(1,3-dioxobenzo[de]isoquinolin-4-yl)-prop-2-enoyloxyamino]-2-oxoethyl] prop-2-enoate?
[2-[(1,3-dioxobenzo[de]isoquinolin-4-yl)-prop-2-enoyloxyamino]-2-oxoethyl] prop-2-enoate has a molecular weight of 394.34 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-dioxobenzo[de]isoquinolin-4-yl)-prop-2-enoyloxyamino]-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 175304576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).