1-acetyl-5-methyl-3-phenylspiro[3H-pyrrole-2,3'-chromene]-2',4'-dione

C21H17NO4 — CID 102300409

IUPAC1-acetyl-5-methyl-3-phenylspiro[3H-pyrrole-2,3'-chromene]-2',4'-dione
SMILESCC(=O)N1C(C)=CC(c2ccccc2)C12C(=O)Oc1ccccc1C2=O
InChIInChI=1S/C21H17NO4/c1-13-12-17(15-8-4-3-5-9-15)21(22(13)14(2)23)19(24)16-10-6-7-11-18(16)26-20(21)25/h3-12,17H,1-2H3
InChIKeyPOAVVIZDOQXYCH-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.08
Rot. Bonds1

About 1-acetyl-5-methyl-3-phenylspiro[3H-pyrrole-2,3'-chromene]-2',4'-dione

1-acetyl-5-methyl-3-phenylspiro[3H-pyrrole-2,3'-chromene]-2',4'-dione (PubChem CID 102300409) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-acetyl-5-methyl-3-phenylspiro[3H-pyrrole-2,3'-chromene]-2',4'-dione.

Molecular Properties

Compound Name1-acetyl-5-methyl-3-phenylspiro[3H-pyrrole-2,3'-chromene]-2',4'-dione
PubChem CID102300409
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name1-acetyl-5-methyl-3-phenylspiro[3H-pyrrole-2,3'-chromene]-2',4'-dione
SMILESCC(=O)N1C(C)=CC(c2ccccc2)C12C(=O)Oc1ccccc1C2=O
InChIInChI=1S/C21H17NO4/c1-13-12-17(15-8-4-3-5-9-15)21(22(13)14(2)23)19(24)16-10-6-7-11-18(16)26-20(21)25/h3-12,17H,1-2H3
InChIKeyPOAVVIZDOQXYCH-UHFFFAOYSA-N
XLogP3.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3R,5E)-5-(2-oxo-1-benzofuran-3-ylidene)-3-phenyloxolane-2,4-dione
CID 163194275
(2S,3R)-2,3'-diphenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 177403200
(2R,3R)-3-methyl-2-phenyl-2,3-dihydrochromen-4-one
CID 12753183
ethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate
CID 11024568
(2S,3S,4S)-1'-acetyl-5'-chloro-3,4-diphenylspiro[cyclopentane-2,2'-indole]-1,3'-dione
CID 134950718
ethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate
CID 23465604
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
ethyl (2R,3R)-3-fluoro-4-oxo-2-(4-phenylphenyl)-2H-chromene-3-carboxylate
CID 25213191
2-acetyl-4-phenyl-3,4-dihydro-2H-naphthalen-1-one
CID 102165445
1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione
CID 56594318
2,3-diacetyl-8-methyl-6-phenyl-2,3-diazaspiro[4.5]dec-8-ene-1,4-dione
CID 170908355
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-methyl-3-phenylspiro[3H-pyrrole-2,3'-chromene]-2',4'-dione?
The IUPAC name of 1-acetyl-5-methyl-3-phenylspiro[3H-pyrrole-2,3'-chromene]-2',4'-dione (CID 102300409) is 1-acetyl-5-methyl-3-phenylspiro[3H-pyrrole-2,3'-chromene]-2',4'-dione.
What is the SMILES notation for 1-acetyl-5-methyl-3-phenylspiro[3H-pyrrole-2,3'-chromene]-2',4'-dione?
The canonical SMILES for 1-acetyl-5-methyl-3-phenylspiro[3H-pyrrole-2,3'-chromene]-2',4'-dione is CC(=O)N1C(C)=CC(c2ccccc2)C12C(=O)Oc1ccccc1C2=O.
What is the InChIKey of 1-acetyl-5-methyl-3-phenylspiro[3H-pyrrole-2,3'-chromene]-2',4'-dione?
The InChIKey is POAVVIZDOQXYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-13-12-17(15-8-4-3-5-9-15)21(22(13)14(2)23)19(24)16-10-6-7-11-18(16)26-20(21)25/h3-12,17H,1-2H3.
What are the key properties of 1-acetyl-5-methyl-3-phenylspiro[3H-pyrrole-2,3'-chromene]-2',4'-dione?
1-acetyl-5-methyl-3-phenylspiro[3H-pyrrole-2,3'-chromene]-2',4'-dione has a molecular weight of 347.37 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-methyl-3-phenylspiro[3H-pyrrole-2,3'-chromene]-2',4'-dione is sourced from PubChem (CID 102300409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).