1'-[2-methyl-2-[4-(4-methylphenyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C28H27NO4 — CID 143161497

IUPAC1'-[2-methyl-2-[4-(4-methylphenyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCc1ccc(-c2ccc(OC(C)(C)C(=O)N3CCC4(C3)OC(=O)c3ccccc34)cc2)cc1
InChIInChI=1S/C28H27NO4/c1-19-8-10-20(11-9-19)21-12-14-22(15-13-21)32-27(2,3)26(31)29-17-16-28(18-29)24-7-5-4-6-23(24)25(30)33-28/h4-15H,16-18H2,1-3H3
InChIKeySKMDPCKHTQZPKY-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.12
Rot. Bonds4

About 1'-[2-methyl-2-[4-(4-methylphenyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

1'-[2-methyl-2-[4-(4-methylphenyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 143161497) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1'-[2-methyl-2-[4-(4-methylphenyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[2-methyl-2-[4-(4-methylphenyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID143161497
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name1'-[2-methyl-2-[4-(4-methylphenyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCc1ccc(-c2ccc(OC(C)(C)C(=O)N3CCC4(C3)OC(=O)c3ccccc34)cc2)cc1
InChIInChI=1S/C28H27NO4/c1-19-8-10-20(11-9-19)21-12-14-22(15-13-21)32-27(2,3)26(31)29-17-16-28(18-29)24-7-5-4-6-23(24)25(30)33-28/h4-15H,16-18H2,1-3H3
InChIKeySKMDPCKHTQZPKY-UHFFFAOYSA-N
XLogP5.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-methoxy-3-oxo-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propyl]phenyl 4-methylbenzenecarboxylate
CID 3346019
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
CID 4531729
1'-[2-(2-fluorophenoxy)acetyl]-3H-spiro[2-benzofuran-1,4'-piperidine]-3-one
CID 72719176
(3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11524573
(3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11574959
(3R)-1'-[2-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11676820
1'-[2-[4-(4-Fluorophenyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11683747
1'-{2-[(4'-Fluorobiphenyl-4-yl)oxy]-2-methylpropanoyl}-3H-spiro[2-benzofuran-1,3'-pyrrolidine]
CID 11690538
2-[4-(4-fluorophenyl)phenoxy]-2-methyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]propan-1-one
CID 69177572
(3R)-1'-[2-[4-(4-fluorophenyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 69177662
2-[1-[2-Methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid
CID 143161501
[2-[Ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 24455730

Frequently Asked Questions

What is the IUPAC name of 1'-[2-methyl-2-[4-(4-methylphenyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[2-methyl-2-[4-(4-methylphenyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 143161497) is 1'-[2-methyl-2-[4-(4-methylphenyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[2-methyl-2-[4-(4-methylphenyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[2-methyl-2-[4-(4-methylphenyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is Cc1ccc(-c2ccc(OC(C)(C)C(=O)N3CCC4(C3)OC(=O)c3ccccc34)cc2)cc1.
What is the InChIKey of 1'-[2-methyl-2-[4-(4-methylphenyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is SKMDPCKHTQZPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-19-8-10-20(11-9-19)21-12-14-22(15-13-21)32-27(2,3)26(31)29-17-16-28(18-29)24-7-5-4-6-23(24)25(30)33-28/h4-15H,16-18H2,1-3H3.
What are the key properties of 1'-[2-methyl-2-[4-(4-methylphenyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
1'-[2-methyl-2-[4-(4-methylphenyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 441.53 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-methyl-2-[4-(4-methylphenyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 143161497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).