(4Z)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

C31H28N2O5 — CID 108705898

About (4Z)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108705898) has the molecular formula C31H28N2O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is (4Z)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108705898
• Molecular Formula: C31H28N2O5
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.20
• IUPAC Name: (4Z)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2ccc(N(C)C)cc2)cc1OC
• InChI: InChI=1S/C31H28N2O5/c1-32(2)23-13-11-20(12-14-23)28-27(29(34)22-10-9-19-7-5-6-8-21(19)17-22)30(35)31(36)33(28)24-15-16-25(37-3)26(18-24)38-4/h5-18,28,34H,1-4H3/b29-27-
• InChIKey: SBQQDZCFXNZFKD-OHYPFYFLSA-N
• XLogP: 5.55
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	5.55
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 (4Z)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108705898) is (4Z)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2ccc(N(C)C)cc2)cc1OC.

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

The InChIKey is SBQQDZCFXNZFKD-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H28N2O5/c1-32(2)23-13-11-20(12-14-23)28-27(29(34)22-10-9-19-7-5-6-8-21(19)17-22)30(35)31(36)33(28)24-15-16-25(37-3)26(18-24)38-4/h5-18,28,34H,1-4H3/b29-27-.

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

(4Z)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 508.57 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108705898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).