(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C28H20ClNO5 — CID 108668968

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

(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108668968) has the molecular formula C28H20ClNO5 and a molecular weight of 485.92 g/mol. Its IUPAC name is (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108668968
• Molecular Formula: C28H20ClNO5
• Molecular Weight: 485.92 g/mol
• Exact Mass: 485.10
• IUPAC Name: (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2ccc(O)cc2)cc1Cl
• InChI: InChI=1S/C28H20ClNO5/c1-35-23-14-11-18(15-22(23)29)30-25(17-9-12-19(31)13-10-17)24(27(33)28(30)34)26(32)21-8-4-6-16-5-2-3-7-20(16)21/h2-15,25,31-32H,1H3/b26-24-
• InChIKey: SXINIRDGNUTVDY-LCUIJRPUSA-N
• XLogP: 5.83
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.92
LogP ≤ 5	5.83
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-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108668968) is (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2ccc(O)cc2)cc1Cl.

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

The InChIKey is SXINIRDGNUTVDY-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H20ClNO5/c1-35-23-14-11-18(15-22(23)29)30-25(17-9-12-19(31)13-10-17)24(27(33)28(30)34)26(32)21-8-4-6-16-5-2-3-7-20(16)21/h2-15,25,31-32H,1H3/b26-24-.

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

(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 485.92 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108668968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).