methyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate

C23H20N4O5 — CID 176709395

IUPACmethyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)n1ncc2c(-c3ccc(NC(C)=O)cc3)cccc2c1=O)C(=O)OC
InChIInChI=1S/C23H20N4O5/c1-13(23(31)32-4)25-21(29)14(2)27-22(30)19-7-5-6-18(20(19)12-24-27)16-8-10-17(11-9-16)26-15(3)28/h5-12H,1-2H2,3-4H3,(H,25,29)(H,26,28)
InChIKeyZGJPQWXWPNYERU-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.30
Rot. Bonds6

About methyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate (PubChem CID 176709395) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is methyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate
PubChem CID176709395
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Namemethyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)n1ncc2c(-c3ccc(NC(C)=O)cc3)cccc2c1=O)C(=O)OC
InChIInChI=1S/C23H20N4O5/c1-13(23(31)32-4)25-21(29)14(2)27-22(30)19-7-5-6-18(20(19)12-24-27)16-8-10-17(11-9-16)26-15(3)28/h5-12H,1-2H2,3-4H3,(H,25,29)(H,26,28)
InChIKeyZGJPQWXWPNYERU-UHFFFAOYSA-N
XLogP2.30
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate (CID 176709395) is methyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)C(=C)n1ncc2c(-c3ccc(NC(C)=O)cc3)cccc2c1=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate?
The InChIKey is ZGJPQWXWPNYERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-13(23(31)32-4)25-21(29)14(2)27-22(30)19-7-5-6-18(20(19)12-24-27)16-8-10-17(11-9-16)26-15(3)28/h5-12H,1-2H2,3-4H3,(H,25,29)(H,26,28).
What are the key properties of methyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate has a molecular weight of 432.44 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 176709395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).