3-benzoyl-4-(4-chlorophenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione

C24H14ClNO4 — CID 2814730

IUPAC3-benzoyl-4-(4-chlorophenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
SMILESO=C(C1=NOC2(C(=O)c3ccccc3C2=O)C1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C24H14ClNO4/c25-16-12-10-14(11-13-16)19-20(21(27)15-6-2-1-3-7-15)26-30-24(19)22(28)17-8-4-5-9-18(17)23(24)29/h1-13,19H
InChIKeyVWAFQUQWCWADPQ-UHFFFAOYSA-N
MW415.83 g/mol
LogP4.51
Rot. Bonds3

About 3-benzoyl-4-(4-chlorophenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione

3-benzoyl-4-(4-chlorophenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione (PubChem CID 2814730) has the molecular formula C24H14ClNO4 and a molecular weight of 415.83 g/mol. Its IUPAC name is 3-benzoyl-4-(4-chlorophenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name3-benzoyl-4-(4-chlorophenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
PubChem CID2814730
Molecular FormulaC24H14ClNO4
Molecular Weight415.83 g/mol
Exact Mass415.06
IUPAC Name3-benzoyl-4-(4-chlorophenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
SMILESO=C(C1=NOC2(C(=O)c3ccccc3C2=O)C1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C24H14ClNO4/c25-16-12-10-14(11-13-16)19-20(21(27)15-6-2-1-3-7-15)26-30-24(19)22(28)17-8-4-5-9-18(17)23(24)29/h1-13,19H
InChIKeyVWAFQUQWCWADPQ-UHFFFAOYSA-N
XLogP4.51
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-4-(4-chlorophenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione?
The IUPAC name of 3-benzoyl-4-(4-chlorophenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione (CID 2814730) is 3-benzoyl-4-(4-chlorophenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione.
What is the SMILES notation for 3-benzoyl-4-(4-chlorophenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione?
The canonical SMILES for 3-benzoyl-4-(4-chlorophenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione is O=C(C1=NOC2(C(=O)c3ccccc3C2=O)C1c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 3-benzoyl-4-(4-chlorophenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione?
The InChIKey is VWAFQUQWCWADPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClNO4/c25-16-12-10-14(11-13-16)19-20(21(27)15-6-2-1-3-7-15)26-30-24(19)22(28)17-8-4-5-9-18(17)23(24)29/h1-13,19H.
What are the key properties of 3-benzoyl-4-(4-chlorophenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione?
3-benzoyl-4-(4-chlorophenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione has a molecular weight of 415.83 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-4-(4-chlorophenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione is sourced from PubChem (CID 2814730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).