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

C31H26N2O5 — CID 108706395

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

2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108706395) has the molecular formula C31H26N2O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• PubChem CID: 108706395
• Molecular Formula: C31H26N2O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.18
• IUPAC Name: 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• SMILES: CN(C)c1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(CC(=O)O)cc2)cc1
• InChI: InChI=1S/C31H26N2O5/c1-32(2)22-16-12-21(13-17-22)28-27(29(36)25-9-5-7-20-6-3-4-8-24(20)25)30(37)31(38)33(28)23-14-10-19(11-15-23)18-26(34)35/h3-17,28,36H,18H2,1-2H3,(H,34,35)/b29-27-
• InChIKey: NGLFQJSYOOZLQJ-OHYPFYFLSA-N
• XLogP: 5.16
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
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 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108706395) is 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is CN(C)c1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(CC(=O)O)cc2)cc1.

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

The InChIKey is NGLFQJSYOOZLQJ-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H26N2O5/c1-32(2)22-16-12-21(13-17-22)28-27(29(36)25-9-5-7-20-6-3-4-8-24(20)25)30(37)31(38)33(28)23-14-10-19(11-15-23)18-26(34)35/h3-17,28,36H,18H2,1-2H3,(H,34,35)/b29-27-.

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

2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 506.56 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108706395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).