ethyl 2-[4-[(3Z)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

C32H31NO5 — CID 108713662

About ethyl 2-[4-[(3Z)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

ethyl 2-[4-[(3Z)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108713662) has the molecular formula C32H31NO5 and a molecular weight of 509.60 g/mol. Its IUPAC name is ethyl 2-[4-[(3Z)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(3Z)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108713662
• Molecular Formula: C32H31NO5
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.22
• IUPAC Name: ethyl 2-[4-[(3Z)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2cccc(C)c2)cc1
• InChI: InChI=1S/C32H31NO5/c1-3-38-27(34)18-21-11-15-26(16-12-21)33-29(24-10-6-7-20(2)17-24)28(31(36)32(33)37)30(35)25-14-13-22-8-4-5-9-23(22)19-25/h6-7,10-17,19,29,35H,3-5,8-9,18H2,1-2H3/b30-28-
• InChIKey: AQIGUAAKYSRSAX-HYOGKJQXSA-N
• XLogP: 5.61
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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 ethyl 2-[4-[(3Z)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[(3Z)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108713662) is ethyl 2-[4-[(3Z)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[(3Z)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[(3Z)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2cccc(C)c2)cc1.

What is the InChIKey of ethyl 2-[4-[(3Z)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The InChIKey is AQIGUAAKYSRSAX-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H31NO5/c1-3-38-27(34)18-21-11-15-26(16-12-21)33-29(24-10-6-7-20(2)17-24)28(31(36)32(33)37)30(35)25-14-13-22-8-4-5-9-23(22)19-25/h6-7,10-17,19,29,35H,3-5,8-9,18H2,1-2H3/b30-28-.

What are the key properties of ethyl 2-[4-[(3Z)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

ethyl 2-[4-[(3Z)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 509.60 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(3Z)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108713662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).