1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione

C23H14Br2N4O3 — CID 46854376

IUPAC1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione
SMILESO=C1CC(=O)N(c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)N1
InChIInChI=1S/C23H14Br2N4O3/c24-14-10-17-21(18(25)11-14)26-22(13-4-2-1-3-5-13)28(23(17)32)15-6-8-16(9-7-15)29-20(31)12-19(30)27-29/h1-11H,12H2,(H,27,30)
InChIKeyGOYZBFZYBDZQGE-UHFFFAOYSA-N
MW554.20 g/mol
LogP4.35
Rot. Bonds3

About 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione

1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione (PubChem CID 46854376) has the molecular formula C23H14Br2N4O3 and a molecular weight of 554.20 g/mol. Its IUPAC name is 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione
PubChem CID46854376
Molecular FormulaC23H14Br2N4O3
Molecular Weight554.20 g/mol
Exact Mass551.94
IUPAC Name1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione
SMILESO=C1CC(=O)N(c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)N1
InChIInChI=1S/C23H14Br2N4O3/c24-14-10-17-21(18(25)11-14)26-22(13-4-2-1-3-5-13)28(23(17)32)15-6-8-16(9-7-15)29-20(31)12-19(30)27-29/h1-11H,12H2,(H,27,30)
InChIKeyGOYZBFZYBDZQGE-UHFFFAOYSA-N
XLogP4.35
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.20
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione?
The IUPAC name of 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione (CID 46854376) is 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione?
The canonical SMILES for 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione is O=C1CC(=O)N(c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)N1.
What is the InChIKey of 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione?
The InChIKey is GOYZBFZYBDZQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Br2N4O3/c24-14-10-17-21(18(25)11-14)26-22(13-4-2-1-3-5-13)28(23(17)32)15-6-8-16(9-7-15)29-20(31)12-19(30)27-29/h1-11H,12H2,(H,27,30).
What are the key properties of 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione?
1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione has a molecular weight of 554.20 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione is sourced from PubChem (CID 46854376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).