4-[(2,2-dimethylchromen-6-yl)methylidene]-1-pyrrolidin-1-ylhex-2-en-1-one

C22H27NO2 — CID 73153109

IUPAC4-[(2,2-dimethylchromen-6-yl)methylidene]-1-pyrrolidin-1-ylhex-2-en-1-one
SMILESCCC(C=CC(=O)N1CCCC1)=Cc1ccc2c(c1)C=CC(C)(C)O2
InChIInChI=1S/C22H27NO2/c1-4-17(8-10-21(24)23-13-5-6-14-23)15-18-7-9-20-19(16-18)11-12-22(2,3)25-20/h7-12,15-16H,4-6,13-14H2,1-3H3
InChIKeyQHSWMLQKAFAPIH-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.84
Rot. Bonds4

About 4-[(2,2-dimethylchromen-6-yl)methylidene]-1-pyrrolidin-1-ylhex-2-en-1-one

4-[(2,2-dimethylchromen-6-yl)methylidene]-1-pyrrolidin-1-ylhex-2-en-1-one (PubChem CID 73153109) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 4-[(2,2-dimethylchromen-6-yl)methylidene]-1-pyrrolidin-1-ylhex-2-en-1-one.

Molecular Properties

Compound Name4-[(2,2-dimethylchromen-6-yl)methylidene]-1-pyrrolidin-1-ylhex-2-en-1-one
PubChem CID73153109
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name4-[(2,2-dimethylchromen-6-yl)methylidene]-1-pyrrolidin-1-ylhex-2-en-1-one
SMILESCCC(C=CC(=O)N1CCCC1)=Cc1ccc2c(c1)C=CC(C)(C)O2
InChIInChI=1S/C22H27NO2/c1-4-17(8-10-21(24)23-13-5-6-14-23)15-18-7-9-20-19(16-18)11-12-22(2,3)25-20/h7-12,15-16H,4-6,13-14H2,1-3H3
InChIKeyQHSWMLQKAFAPIH-UHFFFAOYSA-N
XLogP4.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylchromen-6-yl)methylidene]-1-pyrrolidin-1-ylhex-2-en-1-one?
The IUPAC name of 4-[(2,2-dimethylchromen-6-yl)methylidene]-1-pyrrolidin-1-ylhex-2-en-1-one (CID 73153109) is 4-[(2,2-dimethylchromen-6-yl)methylidene]-1-pyrrolidin-1-ylhex-2-en-1-one.
What is the SMILES notation for 4-[(2,2-dimethylchromen-6-yl)methylidene]-1-pyrrolidin-1-ylhex-2-en-1-one?
The canonical SMILES for 4-[(2,2-dimethylchromen-6-yl)methylidene]-1-pyrrolidin-1-ylhex-2-en-1-one is CCC(C=CC(=O)N1CCCC1)=Cc1ccc2c(c1)C=CC(C)(C)O2.
What is the InChIKey of 4-[(2,2-dimethylchromen-6-yl)methylidene]-1-pyrrolidin-1-ylhex-2-en-1-one?
The InChIKey is QHSWMLQKAFAPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-4-17(8-10-21(24)23-13-5-6-14-23)15-18-7-9-20-19(16-18)11-12-22(2,3)25-20/h7-12,15-16H,4-6,13-14H2,1-3H3.
What are the key properties of 4-[(2,2-dimethylchromen-6-yl)methylidene]-1-pyrrolidin-1-ylhex-2-en-1-one?
4-[(2,2-dimethylchromen-6-yl)methylidene]-1-pyrrolidin-1-ylhex-2-en-1-one has a molecular weight of 337.46 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylchromen-6-yl)methylidene]-1-pyrrolidin-1-ylhex-2-en-1-one is sourced from PubChem (CID 73153109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).