1'-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one

C26H31NO6 — CID 108768717

IUPAC1'-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)COc3ccc(OC)cc3C(C)(C)C)C1)O2
InChIInChI=1S/C26H31NO6/c1-25(2,3)20-13-18(31-5)7-9-23(20)32-15-24(29)27-11-10-26(16-27)14-21(28)19-12-17(30-4)6-8-22(19)33-26/h6-9,12-13H,10-11,14-16H2,1-5H3
InChIKeyZGQXNXFUWPPQNT-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.02
Rot. Bonds5

About 1'-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one

1'-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one (PubChem CID 108768717) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1'-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name1'-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
PubChem CID108768717
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name1'-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)COc3ccc(OC)cc3C(C)(C)C)C1)O2
InChIInChI=1S/C26H31NO6/c1-25(2,3)20-13-18(31-5)7-9-23(20)32-15-24(29)27-11-10-26(16-27)14-21(28)19-12-17(30-4)6-8-22(19)33-26/h6-9,12-13H,10-11,14-16H2,1-5H3
InChIKeyZGQXNXFUWPPQNT-UHFFFAOYSA-N
XLogP4.02
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-methoxy-1'-[2-(3-methylphenoxy)acetyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746498
6-methoxy-1'-(2,2,2-trifluoroacetyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768625
1'-[2-(4-methoxyphenoxy)acetyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585903
6-methoxy-1'-(2-phenoxyacetyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770200
1'-(5-chloro-2-methoxybenzoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768681
1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746453
6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 67468525
6-methoxy-1'-(2-methoxybenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768631
6-methoxy-1'-(3-methylbutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758735
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
1'-[2-(2,4-dichlorophenoxy)acetyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585951

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The IUPAC name of 1'-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one (CID 108768717) is 1'-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one.
What is the SMILES notation for 1'-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The canonical SMILES for 1'-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one is COc1ccc2c(c1)C(=O)CC1(CCN(C(=O)COc3ccc(OC)cc3C(C)(C)C)C1)O2.
What is the InChIKey of 1'-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The InChIKey is ZGQXNXFUWPPQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6/c1-25(2,3)20-13-18(31-5)7-9-23(20)32-15-24(29)27-11-10-26(16-27)14-21(28)19-12-17(30-4)6-8-22(19)33-26/h6-9,12-13H,10-11,14-16H2,1-5H3.
What are the key properties of 1'-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
1'-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one has a molecular weight of 453.54 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one is sourced from PubChem (CID 108768717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).