(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C27H23ClN2O3 — CID 108593784

About (4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108593784) has the molecular formula C27H23ClN2O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is (4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• PubChem CID: 108593784
• Molecular Formula: C27H23ClN2O3
• Molecular Weight: 458.95 g/mol
• Exact Mass: 458.14
• IUPAC Name: (4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2ccncc2)cc1Cl
• InChI: InChI=1S/C27H23ClN2O3/c1-16-6-9-21(15-22(16)28)30-24(18-10-12-29-13-11-18)23(26(32)27(30)33)25(31)20-8-7-17-4-2-3-5-19(17)14-20/h6-15,24,31H,2-5H2,1H3/b25-23-
• InChIKey: KDQFJDFHVDOSGB-BZZOAKBMSA-N
• XLogP: 5.55
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.95
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
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)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108593784) is (4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2ccncc2)cc1Cl.

What is the InChIKey of (4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The InChIKey is KDQFJDFHVDOSGB-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H23ClN2O3/c1-16-6-9-21(15-22(16)28)30-24(18-10-12-29-13-11-18)23(26(32)27(30)33)25(31)20-8-7-17-4-2-3-5-19(17)14-20/h6-15,24,31H,2-5H2,1H3/b25-23-.

What are the key properties of (4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 458.95 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108593784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).