(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C29H27NO5 — CID 1033302

IUPAC(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C29H27NO5/c1-19-12-14-20(15-13-19)27(31)25-26(30(29(33)28(25)32)18-24-11-6-16-34-24)21-7-5-10-23(17-21)35-22-8-3-2-4-9-22/h2-5,7-10,12-15,17,24,26,31H,6,11,16,18H2,1H3/t24-,26+/m0/s1
InChIKeyZLRXQMWERZHQLV-AZGAKELHSA-N
MW469.54 g/mol
LogP5.39
Rot. Bonds6

About (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 1033302) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
PubChem CID1033302
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Name(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C29H27NO5/c1-19-12-14-20(15-13-19)27(31)25-26(30(29(33)28(25)32)18-24-11-6-16-34-24)21-7-5-10-23(17-21)35-22-8-3-2-4-9-22/h2-5,7-10,12-15,17,24,26,31H,6,11,16,18H2,1H3/t24-,26+/m0/s1
InChIKeyZLRXQMWERZHQLV-AZGAKELHSA-N
XLogP5.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.39
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

(4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 6170199
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 4633022
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 6170201
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 27303066
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 27303073
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 27303068
(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
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 7395318
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619248
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108613361
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619233

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 1033302) is (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZLRXQMWERZHQLV-AZGAKELHSA-N. The full InChI is InChI=1S/C29H27NO5/c1-19-12-14-20(15-13-19)27(31)25-26(30(29(33)28(25)32)18-24-11-6-16-34-24)21-7-5-10-23(17-21)35-22-8-3-2-4-9-22/h2-5,7-10,12-15,17,24,26,31H,6,11,16,18H2,1H3/t24-,26+/m0/s1.
What are the key properties of (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 469.54 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1033302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).