methyl 3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

C31H26N2O5 — CID 108706222

About methyl 3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108706222) has the molecular formula C31H26N2O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is methyl 3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108706222
• Molecular Formula: C31H26N2O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.18
• IUPAC Name: methyl 3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C31H26N2O5/c1-32(2)22-16-14-20(15-17-22)27-26(28(34)25-13-7-9-19-8-4-5-12-24(19)25)29(35)30(36)33(27)23-11-6-10-21(18-23)31(37)38-3/h4-18,27,34H,1-3H3/b28-26-
• InChIKey: WLUHCNJHDKAFLG-SGEDCAFJSA-N
• XLogP: 5.32
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
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 methyl 3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of methyl 3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108706222) is methyl 3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for methyl 3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for methyl 3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2ccc(N(C)C)cc2)c1.

What is the InChIKey of methyl 3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is WLUHCNJHDKAFLG-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H26N2O5/c1-32(2)22-16-14-20(15-17-22)27-26(28(34)25-13-7-9-19-8-4-5-12-24(19)25)29(35)30(36)33(27)23-11-6-10-21(18-23)31(37)38-3/h4-18,27,34H,1-3H3/b28-26-.

What are the key properties of methyl 3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?

methyl 3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 506.56 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108706222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).