5-benzoyl-6-(4-bromophenyl)-3-phenyliminopyran-2,4-dione

C24H14BrNO4 — CID 9498320

IUPAC5-benzoyl-6-(4-bromophenyl)-3-phenyliminopyran-2,4-dione
SMILESO=C1OC(c2ccc(Br)cc2)=C(C(=O)c2ccccc2)C(=O)/C1=N/c1ccccc1
InChIInChI=1S/C24H14BrNO4/c25-17-13-11-16(12-14-17)23-19(21(27)15-7-3-1-4-8-15)22(28)20(24(29)30-23)26-18-9-5-2-6-10-18/h1-14H/b26-20-
InChIKeyWNOCCHJMSSEIDX-QOMWVZHYSA-N
MW460.28 g/mol
LogP4.94
Rot. Bonds4

About 5-benzoyl-6-(4-bromophenyl)-3-phenyliminopyran-2,4-dione

5-benzoyl-6-(4-bromophenyl)-3-phenyliminopyran-2,4-dione (PubChem CID 9498320) has the molecular formula C24H14BrNO4 and a molecular weight of 460.28 g/mol. Its IUPAC name is 5-benzoyl-6-(4-bromophenyl)-3-phenyliminopyran-2,4-dione.

Molecular Properties

Compound Name5-benzoyl-6-(4-bromophenyl)-3-phenyliminopyran-2,4-dione
PubChem CID9498320
Molecular FormulaC24H14BrNO4
Molecular Weight460.28 g/mol
Exact Mass459.01
IUPAC Name5-benzoyl-6-(4-bromophenyl)-3-phenyliminopyran-2,4-dione
SMILESO=C1OC(c2ccc(Br)cc2)=C(C(=O)c2ccccc2)C(=O)/C1=N/c1ccccc1
InChIInChI=1S/C24H14BrNO4/c25-17-13-11-16(12-14-17)23-19(21(27)15-7-3-1-4-8-15)22(28)20(24(29)30-23)26-18-9-5-2-6-10-18/h1-14H/b26-20-
InChIKeyWNOCCHJMSSEIDX-QOMWVZHYSA-N
XLogP4.94
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-6-(4-bromophenyl)-3-phenyliminopyran-2,4-dione?
The IUPAC name of 5-benzoyl-6-(4-bromophenyl)-3-phenyliminopyran-2,4-dione (CID 9498320) is 5-benzoyl-6-(4-bromophenyl)-3-phenyliminopyran-2,4-dione.
What is the SMILES notation for 5-benzoyl-6-(4-bromophenyl)-3-phenyliminopyran-2,4-dione?
The canonical SMILES for 5-benzoyl-6-(4-bromophenyl)-3-phenyliminopyran-2,4-dione is O=C1OC(c2ccc(Br)cc2)=C(C(=O)c2ccccc2)C(=O)/C1=N/c1ccccc1.
What is the InChIKey of 5-benzoyl-6-(4-bromophenyl)-3-phenyliminopyran-2,4-dione?
The InChIKey is WNOCCHJMSSEIDX-QOMWVZHYSA-N. The full InChI is InChI=1S/C24H14BrNO4/c25-17-13-11-16(12-14-17)23-19(21(27)15-7-3-1-4-8-15)22(28)20(24(29)30-23)26-18-9-5-2-6-10-18/h1-14H/b26-20-.
What are the key properties of 5-benzoyl-6-(4-bromophenyl)-3-phenyliminopyran-2,4-dione?
5-benzoyl-6-(4-bromophenyl)-3-phenyliminopyran-2,4-dione has a molecular weight of 460.28 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-6-(4-bromophenyl)-3-phenyliminopyran-2,4-dione is sourced from PubChem (CID 9498320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).