1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one

C16H18ClNO4 — CID 108746453

IUPAC1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)C(C)Cl)C1)O2
InChIInChI=1S/C16H18ClNO4/c1-10(17)15(20)18-6-5-16(9-18)8-13(19)12-7-11(21-2)3-4-14(12)22-16/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyINRDKTGSLWDXFQ-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.26
Rot. Bonds2

About 1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one

1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one (PubChem CID 108746453) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is 1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
PubChem CID108746453
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)C(C)Cl)C1)O2
InChIInChI=1S/C16H18ClNO4/c1-10(17)15(20)18-6-5-16(9-18)8-13(19)12-7-11(21-2)3-4-14(12)22-16/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyINRDKTGSLWDXFQ-UHFFFAOYSA-N
XLogP2.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1'-(2,2,2-trifluoroacetyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768625
6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 67468525
2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 108768678
6-methoxy-1'-(3-methylbutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758735
1'-(5-chloro-2-methoxybenzoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768681
1'-[4-(dimethylamino)benzoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746423
1'-[(2E,4E)-hexa-2,4-dienoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746393
6-methoxy-1'-(2-methoxybenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768631
2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 108746401
6-methoxy-1'-propan-2-ylspiro[3H-chromene-2,3'-piperidine]-4-one
CID 67986565
1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768690
6-methoxy-1'-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746381

Frequently Asked Questions

What is the IUPAC name of 1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The IUPAC name of 1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one (CID 108746453) is 1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one.
What is the SMILES notation for 1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The canonical SMILES for 1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one is COc1ccc2c(c1)C(=O)CC1(CCN(C(=O)C(C)Cl)C1)O2.
What is the InChIKey of 1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The InChIKey is INRDKTGSLWDXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-10(17)15(20)18-6-5-16(9-18)8-13(19)12-7-11(21-2)3-4-14(12)22-16/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one has a molecular weight of 323.78 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one is sourced from PubChem (CID 108746453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).