(4Z)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C32H35NO6 — CID 108703815

About (4Z)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108703815) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108703815
• Molecular Formula: C32H35NO6
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.25
• IUPAC Name: (4Z)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC)cc3)C2c2ccc(OC)c(OCC)c2)cc1C
• InChI: InChI=1S/C32H35NO6/c1-6-17-39-25-15-12-23(18-20(25)4)30(34)28-29(22-11-16-26(37-5)27(19-22)38-8-3)33(32(36)31(28)35)24-13-9-21(7-2)10-14-24/h9-16,18-19,29,34H,6-8,17H2,1-5H3/b30-28-
• InChIKey: JNVDFAXBOBVUNN-HYOGKJQXSA-N
• XLogP: 6.38
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	6.38
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)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108703815) is (4Z)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC)cc3)C2c2ccc(OC)c(OCC)c2)cc1C.

What is the InChIKey of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is JNVDFAXBOBVUNN-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H35NO6/c1-6-17-39-25-15-12-23(18-20(25)4)30(34)28-29(22-11-16-26(37-5)27(19-22)38-8-3)33(32(36)31(28)35)24-13-9-21(7-2)10-14-24/h9-16,18-19,29,34H,6-8,17H2,1-5H3/b30-28-.

What are the key properties of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4Z)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 529.63 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108703815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).