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

C25H17NO4 — CID 6976157

IUPAC(4S)-3-benzoyl-4-(4-methylphenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
SMILESCc1ccc([C@H]2C(C(=O)c3ccccc3)=NOC23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H17NO4/c1-15-11-13-16(14-12-15)20-21(22(27)17-7-3-2-4-8-17)26-30-25(20)23(28)18-9-5-6-10-19(18)24(25)29/h2-14,20H,1H3/t20-/m0/s1
InChIKeyKIZFIJFBJMWTAY-FQEVSTJZSA-N
MW395.41 g/mol
LogP4.17
Rot. Bonds3

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

(4S)-3-benzoyl-4-(4-methylphenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione (PubChem CID 6976157) has the molecular formula C25H17NO4 and a molecular weight of 395.41 g/mol. Its IUPAC name is (4S)-3-benzoyl-4-(4-methylphenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name(4S)-3-benzoyl-4-(4-methylphenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
PubChem CID6976157
Molecular FormulaC25H17NO4
Molecular Weight395.41 g/mol
Exact Mass395.12
IUPAC Name(4S)-3-benzoyl-4-(4-methylphenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
SMILESCc1ccc([C@H]2C(C(=O)c3ccccc3)=NOC23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H17NO4/c1-15-11-13-16(14-12-15)20-21(22(27)17-7-3-2-4-8-17)26-30-25(20)23(28)18-9-5-6-10-19(18)24(25)29/h2-14,20H,1H3/t20-/m0/s1
InChIKeyKIZFIJFBJMWTAY-FQEVSTJZSA-N
XLogP4.17
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.17
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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Related Compounds

[4-Phenyl-4,5-dihydro-1',3'-dioxospiro[isoxazole-5,2-indane]-3-yl](phenyl)methanone
CID 2815435
3,4'-Diphenyl-3'-p-tolyl-4'H-spiro[indan-2,5'-[1,2]oxazol]-1-one
CID 139087728
3-benzoyl-4-(4-chlorophenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
CID 2814730
[4-(4-Methylphenyl)-4,5-dihydro-1',3'-dioxospiro[isoxazole-5,2-indane]-3-yl](phenyl)methanone
CID 2815436
3-methylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
CID 58433194
3'-methylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
CID 58433195
(4S)-3-benzoyl-4-phenylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
CID 1236177
(4R)-3-benzoyl-4-phenylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
CID 6553005
(4R)-3-benzoyl-4-(4-methylphenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
CID 7195208
[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone
CID 11732047
2-[(5-oxo-3-phenyl-4H-1,2-oxazol-4-yl)-phenylmethyl]indene-1,3-dione
CID 14546185
2-[(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)-phenylmethyl]indene-1,3-dione
CID 14546186

Frequently Asked Questions

What is the IUPAC name of (4S)-3-benzoyl-4-(4-methylphenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione?
The IUPAC name of (4S)-3-benzoyl-4-(4-methylphenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione (CID 6976157) is (4S)-3-benzoyl-4-(4-methylphenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione.
What is the SMILES notation for (4S)-3-benzoyl-4-(4-methylphenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione?
The canonical SMILES for (4S)-3-benzoyl-4-(4-methylphenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione is Cc1ccc([C@H]2C(C(=O)c3ccccc3)=NOC23C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of (4S)-3-benzoyl-4-(4-methylphenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione?
The InChIKey is KIZFIJFBJMWTAY-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H17NO4/c1-15-11-13-16(14-12-15)20-21(22(27)17-7-3-2-4-8-17)26-30-25(20)23(28)18-9-5-6-10-19(18)24(25)29/h2-14,20H,1H3/t20-/m0/s1.
What are the key properties of (4S)-3-benzoyl-4-(4-methylphenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione?
(4S)-3-benzoyl-4-(4-methylphenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione has a molecular weight of 395.41 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-benzoyl-4-(4-methylphenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione is sourced from PubChem (CID 6976157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).