(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

C31H39NO7 — CID 27301261

About (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (PubChem CID 27301261) has the molecular formula C31H39NO7 and a molecular weight of 537.65 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
• PubChem CID: 27301261
• Molecular Formula: C31H39NO7
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.27
• IUPAC Name: (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C(O)=C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1
• InChI: InChI=1S/C31H39NO7/c1-5-15-37-23-11-8-21(9-12-23)29(33)27-28(32(31(35)30(27)34)19-24-7-6-16-38-24)22-10-13-25(26(18-22)36-4)39-17-14-20(2)3/h8-13,18,20,24,28,33H,5-7,14-17,19H2,1-4H3/t24-,28-/m0/s1
• InChIKey: QCSZSTIJTZFWFM-CUBQBAPOSA-N
• XLogP: 5.51
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (CID 27301261) is (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1.

What is the InChIKey of (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?

The InChIKey is QCSZSTIJTZFWFM-CUBQBAPOSA-N. The full InChI is InChI=1S/C31H39NO7/c1-5-15-37-23-11-8-21(9-12-23)29(33)27-28(32(31(35)30(27)34)19-24-7-6-16-38-24)22-10-13-25(26(18-22)36-4)39-17-14-20(2)3/h8-13,18,20,24,28,33H,5-7,14-17,19H2,1-4H3/t24-,28-/m0/s1.

What are the key properties of (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?

(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione has a molecular weight of 537.65 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 27301261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).