(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione

C25H15ClF2N2O4 — CID 108676496

About (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108676496) has the molecular formula C25H15ClF2N2O4 and a molecular weight of 480.85 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108676496
• Molecular Formula: C25H15ClF2N2O4
• Molecular Weight: 480.85 g/mol
• Exact Mass: 480.07
• IUPAC Name: (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccc(O)c(Cl)c2)/C1=C(/O)c1c[nH]c2ccccc12
• InChI: InChI=1S/C25H15ClF2N2O4/c26-16-9-12(5-8-20(16)31)22-21(23(32)15-11-29-19-4-2-1-3-14(15)19)24(33)25(34)30(22)13-6-7-17(27)18(28)10-13/h1-11,22,29,31-32H/b23-21-
• InChIKey: XEXIEOPYNBYKSI-LNVKXUELSA-N
• XLogP: 5.43
• TPSA: 93.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.85
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione (CID 108676496) is (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccc(O)c(Cl)c2)/C1=C(/O)c1c[nH]c2ccccc12.

What is the InChIKey of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is XEXIEOPYNBYKSI-LNVKXUELSA-N. The full InChI is InChI=1S/C25H15ClF2N2O4/c26-16-9-12(5-8-20(16)31)22-21(23(32)15-11-29-19-4-2-1-3-14(15)19)24(33)25(34)30(22)13-6-7-17(27)18(28)10-13/h1-11,22,29,31-32H/b23-21-.

What are the key properties of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?

(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 480.85 g/mol, XLogP of 5.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108676496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).