(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione

C24H23NO5 — CID 108639842

IUPAC(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC2CCCO2)C(c2ccccc2)/C1=C(/O)c1ccc2c(c1)CCO2
InChIInChI=1S/C24H23NO5/c26-22(17-8-9-19-16(13-17)10-12-30-19)20-21(15-5-2-1-3-6-15)25(24(28)23(20)27)14-18-7-4-11-29-18/h1-3,5-6,8-9,13,18,21,26H,4,7,10-12,14H2/b22-20-
InChIKeyHNBXBXTUHUXPHV-XDOYNYLZSA-N
MW405.45 g/mol
LogP3.22
Rot. Bonds4

About (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 108639842) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID108639842
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC2CCCO2)C(c2ccccc2)/C1=C(/O)c1ccc2c(c1)CCO2
InChIInChI=1S/C24H23NO5/c26-22(17-8-9-19-16(13-17)10-12-30-19)20-21(15-5-2-1-3-6-15)25(24(28)23(20)27)14-18-7-4-11-29-18/h1-3,5-6,8-9,13,18,21,26H,4,7,10-12,14H2/b22-20-
InChIKeyHNBXBXTUHUXPHV-XDOYNYLZSA-N
XLogP3.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1033626
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634215
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108614397
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 5345154
4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 2878236
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 5442833
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1033629
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125647
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125650
(5R)-5-(1,3-benzodioxol-5-yl)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 97037932
(5S)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27308725
(5R)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27308728

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione (CID 108639842) is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(CC2CCCO2)C(c2ccccc2)/C1=C(/O)c1ccc2c(c1)CCO2.
What is the InChIKey of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is HNBXBXTUHUXPHV-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H23NO5/c26-22(17-8-9-19-16(13-17)10-12-30-19)20-21(15-5-2-1-3-6-15)25(24(28)23(20)27)14-18-7-4-11-29-18/h1-3,5-6,8-9,13,18,21,26H,4,7,10-12,14H2/b22-20-.
What are the key properties of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione?
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 405.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108639842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).