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

C26H22ClNO4 — CID 108655139

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

(4Z)-1-(3-chloro-4-methylphenyl)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108655139) has the molecular formula C26H22ClNO4 and a molecular weight of 447.92 g/mol. Its IUPAC name is (4Z)-1-(3-chloro-4-methylphenyl)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3-chloro-4-methylphenyl)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108655139
• Molecular Formula: C26H22ClNO4
• Molecular Weight: 447.92 g/mol
• Exact Mass: 447.12
• IUPAC Name: (4Z)-1-(3-chloro-4-methylphenyl)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2ccco2)cc1Cl
• InChI: InChI=1S/C26H22ClNO4/c1-15-8-11-19(14-20(15)27)28-23(21-7-4-12-32-21)22(25(30)26(28)31)24(29)18-10-9-16-5-2-3-6-17(16)13-18/h4,7-14,23,29H,2-3,5-6H2,1H3/b24-22-
• InChIKey: MTLQUZMXFZHOCR-GYHWCHFESA-N
• XLogP: 5.75
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.92
LogP ≤ 5	5.75
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)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3-chloro-4-methylphenyl)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108655139) is (4Z)-1-(3-chloro-4-methylphenyl)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(3-chloro-4-methylphenyl)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2ccco2)cc1Cl.

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

The InChIKey is MTLQUZMXFZHOCR-GYHWCHFESA-N. The full InChI is InChI=1S/C26H22ClNO4/c1-15-8-11-19(14-20(15)27)28-23(21-7-4-12-32-21)22(25(30)26(28)31)24(29)18-10-9-16-5-2-3-6-17(16)13-18/h4,7-14,23,29H,2-3,5-6H2,1H3/b24-22-.

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

(4Z)-1-(3-chloro-4-methylphenyl)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 447.92 g/mol, XLogP of 5.75, 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)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108655139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).