(4Z)-1-(3,5-dichlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

C26H19Cl2NO5 — CID 108681848

About (4Z)-1-(3,5-dichlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-(3,5-dichlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108681848) has the molecular formula C26H19Cl2NO5 and a molecular weight of 496.35 g/mol. Its IUPAC name is (4Z)-1-(3,5-dichlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3,5-dichlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108681848
• Molecular Formula: C26H19Cl2NO5
• Molecular Weight: 496.35 g/mol
• Exact Mass: 495.06
• IUPAC Name: (4Z)-1-(3,5-dichlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2cc(Cl)cc(Cl)c2)C(c2cccc(O)c2)/C1=C(/O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C26H19Cl2NO5/c27-17-11-18(28)13-19(12-17)29-23(15-3-1-5-20(30)10-15)22(25(32)26(29)33)24(31)16-6-7-21-14(9-16)4-2-8-34-21/h1,3,5-7,9-13,23,30-31H,2,4,8H2/b24-22-
• InChIKey: ROCDLYDBMNEHIJ-GYHWCHFESA-N
• XLogP: 5.65
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.35
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (4Z)-1-(3,5-dichlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3,5-dichlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108681848) is (4Z)-1-(3,5-dichlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(3,5-dichlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2cc(Cl)cc(Cl)c2)C(c2cccc(O)c2)/C1=C(/O)c1ccc2c(c1)CCCO2.

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

The InChIKey is ROCDLYDBMNEHIJ-GYHWCHFESA-N. The full InChI is InChI=1S/C26H19Cl2NO5/c27-17-11-18(28)13-19(12-17)29-23(15-3-1-5-20(30)10-15)22(25(32)26(29)33)24(31)16-6-7-21-14(9-16)4-2-8-34-21/h1,3,5-7,9-13,23,30-31H,2,4,8H2/b24-22-.

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

(4Z)-1-(3,5-dichlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 496.35 g/mol, XLogP of 5.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3,5-dichlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108681848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).