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

C24H23NO4 — CID 143161484

IUPAC1'-[2-methyl-2-(4-prop-2-ynylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESC#CCc1ccc(OC(C)(C)C(=O)N2CCC3(C2)OC(=O)c2ccccc23)cc1
InChIInChI=1S/C24H23NO4/c1-4-7-17-10-12-18(13-11-17)28-23(2,3)22(27)25-15-14-24(16-25)20-9-6-5-8-19(20)21(26)29-24/h1,5-6,8-13H,7,14-16H2,2-3H3
InChIKeyPFTVMRPCXKUIMT-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.32
Rot. Bonds4

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

1'-[2-methyl-2-(4-prop-2-ynylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 143161484) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 1'-[2-methyl-2-(4-prop-2-ynylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[2-methyl-2-(4-prop-2-ynylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID143161484
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name1'-[2-methyl-2-(4-prop-2-ynylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESC#CCc1ccc(OC(C)(C)C(=O)N2CCC3(C2)OC(=O)c2ccccc23)cc1
InChIInChI=1S/C24H23NO4/c1-4-7-17-10-12-18(13-11-17)28-23(2,3)22(27)25-15-14-24(16-25)20-9-6-5-8-19(20)21(26)29-24/h1,5-6,8-13H,7,14-16H2,2-3H3
InChIKeyPFTVMRPCXKUIMT-UHFFFAOYSA-N
XLogP3.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(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
1'-(2-(4-fluorophenoxy)acetyl)-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 90618092
1'-(2-(2-fluorophenoxy)acetyl)-3H-spiro[isobenzofuran-1,3'-piperidin]-3-one
CID 90618475
1'-(2-(4-fluorophenoxy)acetyl)-3H-spiro[isobenzofuran-1,3'-piperidin]-3-one
CID 90618476
(1R)-1'-(4-(Benzyloxy)benzoyl]-3H-spiro[2-benzofuran-1,3'-pyrrolidin]-3-one
CID 11494998
1'-(3-Phenoxybenzoyl)-3H-spiro[2-benzofuran-1,3'-pyrrolidin]-3-one
CID 11501894

Frequently Asked Questions

What is the IUPAC name of 1'-[2-methyl-2-(4-prop-2-ynylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[2-methyl-2-(4-prop-2-ynylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 143161484) is 1'-[2-methyl-2-(4-prop-2-ynylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[2-methyl-2-(4-prop-2-ynylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[2-methyl-2-(4-prop-2-ynylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is C#CCc1ccc(OC(C)(C)C(=O)N2CCC3(C2)OC(=O)c2ccccc23)cc1.
What is the InChIKey of 1'-[2-methyl-2-(4-prop-2-ynylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is PFTVMRPCXKUIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-4-7-17-10-12-18(13-11-17)28-23(2,3)22(27)25-15-14-24(16-25)20-9-6-5-8-19(20)21(26)29-24/h1,5-6,8-13H,7,14-16H2,2-3H3.
What are the key properties of 1'-[2-methyl-2-(4-prop-2-ynylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
1'-[2-methyl-2-(4-prop-2-ynylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 389.45 g/mol, XLogP of 3.32, 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-prop-2-ynylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 143161484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).