(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C29H30N2O5 — CID 108720153

About (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108720153) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108720153
• Molecular Formula: C29H30N2O5
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(N(C)C)cc2)C1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C29H30N2O5/c1-18(2)36-22-16-10-19(11-17-22)26-25(27(32)23-8-6-7-9-24(23)35-5)28(33)29(34)31(26)21-14-12-20(13-15-21)30(3)4/h6-18,26,32H,1-5H3/b27-25-
• InChIKey: WHBFEVNLOYAIDI-RFBIWTDZSA-N
• XLogP: 5.17
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108720153) is (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(N(C)C)cc2)C1c1ccc(OC(C)C)cc1.

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

The InChIKey is WHBFEVNLOYAIDI-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-18(2)36-22-16-10-19(11-17-22)26-25(27(32)23-8-6-7-9-24(23)35-5)28(33)29(34)31(26)21-14-12-20(13-15-21)30(3)4/h6-18,26,32H,1-5H3/b27-25-.

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

(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 486.57 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108720153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).