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

C30H27NO6 — CID 108681980

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

ethyl 4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108681980) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is ethyl 4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108681980
• Molecular Formula: C30H27NO6
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.18
• IUPAC Name: ethyl 4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2cccc(O)c2)cc1
• InChI: InChI=1S/C30H27NO6/c1-2-37-30(36)19-12-14-23(15-13-19)31-26(21-8-5-9-24(32)17-21)25(28(34)29(31)35)27(33)22-11-10-18-6-3-4-7-20(18)16-22/h5,8-17,26,32-33H,2-4,6-7H2,1H3/b27-25-
• InChIKey: INWCURVDXAFAFV-RFBIWTDZSA-N
• XLogP: 5.07
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108681980) is ethyl 4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for ethyl 4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2cccc(O)c2)cc1.

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

The InChIKey is INWCURVDXAFAFV-RFBIWTDZSA-N. The full InChI is InChI=1S/C30H27NO6/c1-2-37-30(36)19-12-14-23(15-13-19)31-26(21-8-5-9-24(32)17-21)25(28(34)29(31)35)27(33)22-11-10-18-6-3-4-7-20(18)16-22/h5,8-17,26,32-33H,2-4,6-7H2,1H3/b27-25-.

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

ethyl 4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 497.55 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108681980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).