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

C30H29NO6 — CID 98496287

IUPAC(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1OC
InChIInChI=1S/C30H29NO6/c1-18-15-22-16-21(10-11-23(22)37-18)28(32)26-27(20-9-12-24(35-2)25(17-20)36-3)31(30(34)29(26)33)14-13-19-7-5-4-6-8-19/h4-12,16-18,27,32H,13-15H2,1-3H3/b28-26+/t18-,27+/m0/s1
InChIKeyRYEZUCOQTXXEAO-NSOCNUKWSA-N
MW499.56 g/mol
LogP4.69
Rot. Bonds7

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

(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 98496287) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID98496287
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Name(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1OC
InChIInChI=1S/C30H29NO6/c1-18-15-22-16-21(10-11-23(22)37-18)28(32)26-27(20-9-12-24(35-2)25(17-20)36-3)31(30(34)29(26)33)14-13-19-7-5-4-6-8-19/h4-12,16-18,27,32H,13-15H2,1-3H3/b28-26+/t18-,27+/m0/s1
InChIKeyRYEZUCOQTXXEAO-NSOCNUKWSA-N
XLogP4.69
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98324827
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 51047885
(5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 41012562
(4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98320960
(4Z)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 51047866
(4E,5R)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98374473
(5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 41031069
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108615264
(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)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 6035552
(4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98374519
(4E,5S)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98374524

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 98496287) is (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1OC.
What is the InChIKey of (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is RYEZUCOQTXXEAO-NSOCNUKWSA-N. The full InChI is InChI=1S/C30H29NO6/c1-18-15-22-16-21(10-11-23(22)37-18)28(32)26-27(20-9-12-24(35-2)25(17-20)36-3)31(30(34)29(26)33)14-13-19-7-5-4-6-8-19/h4-12,16-18,27,32H,13-15H2,1-3H3/b28-26+/t18-,27+/m0/s1.
What are the key properties of (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 499.56 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98496287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).