(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione

C30H29NO7 — CID 108715618

About (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione

(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108715618) has the molecular formula C30H29NO7 and a molecular weight of 515.56 g/mol. Its IUPAC name is (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108715618
• Molecular Formula: C30H29NO7
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.19
• IUPAC Name: (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2Cc2ccccc2OC)ccc1O
• InChI: InChI=1S/C30H29NO7/c1-3-37-25-16-19(10-12-22(25)32)27-26(28(33)20-11-13-24-18(15-20)8-6-14-38-24)29(34)30(35)31(27)17-21-7-4-5-9-23(21)36-2/h4-5,7,9-13,15-16,27,32-33H,3,6,8,14,17H2,1-2H3/b28-26+
• InChIKey: MSBYGEGSTNXKMV-BYCLXTJYSA-N
• XLogP: 4.75
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
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 (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108715618) is (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2Cc2ccccc2OC)ccc1O.

What is the InChIKey of (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is MSBYGEGSTNXKMV-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H29NO7/c1-3-37-25-16-19(10-12-22(25)32)27-26(28(33)20-11-13-24-18(15-20)8-6-14-38-24)29(34)30(35)31(27)17-21-7-4-5-9-23(21)36-2/h4-5,7,9-13,15-16,27,32-33H,3,6,8,14,17H2,1-2H3/b28-26+.

What are the key properties of (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 515.56 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108715618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).