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

C30H29NO6 — CID 41039547

IUPAC(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)ccc1O
InChIInChI=1S/C30H29NO6/c1-3-36-25-17-20(9-11-23(25)32)27-26(28(33)21-10-12-24-22(16-21)15-18(2)37-24)29(34)30(35)31(27)14-13-19-7-5-4-6-8-19/h4-12,16-18,27,32-33H,3,13-15H2,1-2H3/t18-,27+/m0/s1
InChIKeyCFBCXNWQPIYRQQ-XRHLQHRESA-N
MW499.56 g/mol
LogP4.78
Rot. Bonds7

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

(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 41039547) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is (5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID41039547
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Name(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)ccc1O
InChIInChI=1S/C30H29NO6/c1-3-36-25-17-20(9-11-23(25)32)27-26(28(33)21-10-12-24-22(16-21)15-18(2)37-24)29(34)30(35)31(27)14-13-19-7-5-4-6-8-19/h4-12,16-18,27,32-33H,3,13-15H2,1-2H3/t18-,27+/m0/s1
InChIKeyCFBCXNWQPIYRQQ-XRHLQHRESA-N
XLogP4.78
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
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

(5S)-1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 41031139
(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,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
(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
(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)-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
(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
(4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98376544
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 46859006
5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4505201
(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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 41039547) is (5R)-5-(3-ethoxy-4-hydroxyphenyl)-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 (5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCOc1cc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)ccc1O.
What is the InChIKey of (5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is CFBCXNWQPIYRQQ-XRHLQHRESA-N. The full InChI is InChI=1S/C30H29NO6/c1-3-36-25-17-20(9-11-23(25)32)27-26(28(33)21-10-12-24-22(16-21)15-18(2)37-24)29(34)30(35)31(27)14-13-19-7-5-4-6-8-19/h4-12,16-18,27,32-33H,3,13-15H2,1-2H3/t18-,27+/m0/s1.
What are the key properties of (5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-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 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-ethoxy-4-hydroxyphenyl)-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 41039547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).