(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

C28H25NO5 — CID 41011923

IUPAC(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESC[C@@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1
InChIInChI=1S/C28H25NO5/c1-17-14-21-15-20(10-11-23(21)34-17)26(31)24-25(19-8-5-9-22(30)16-19)29(28(33)27(24)32)13-12-18-6-3-2-4-7-18/h2-11,15-17,25,30-31H,12-14H2,1H3/t17-,25-/m1/s1
InChIKeyWQFRMIKYADQRLS-CRICUBBOSA-N
MW455.51 g/mol
LogP4.38
Rot. Bonds5

About (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 41011923) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID41011923
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESC[C@@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1
InChIInChI=1S/C28H25NO5/c1-17-14-21-15-20(10-11-23(21)34-17)26(31)24-25(19-8-5-9-22(30)16-19)29(28(33)27(24)32)13-12-18-6-3-2-4-7-18/h2-11,15-17,25,30-31H,12-14H2,1H3/t17-,25-/m1/s1
InChIKeyWQFRMIKYADQRLS-CRICUBBOSA-N
XLogP4.38
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
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

(4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenyl-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98337474
(4E,5R)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 98379141
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 28803225
(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98337920
(5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 41012494
(4E,5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98362710
(4E,5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98362712
(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98329593
(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98329591
4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 667098
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98318857
(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 51048136

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 41011923) is (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is C[C@@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1.
What is the InChIKey of (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is WQFRMIKYADQRLS-CRICUBBOSA-N. The full InChI is InChI=1S/C28H25NO5/c1-17-14-21-15-20(10-11-23(21)34-17)26(31)24-25(19-8-5-9-22(30)16-19)29(28(33)27(24)32)13-12-18-6-3-2-4-7-18/h2-11,15-17,25,30-31H,12-14H2,1H3/t17-,25-/m1/s1.
What are the key properties of (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 455.51 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41011923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).