(4Z)-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

C30H30ClNO6 — CID 108704335

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

(4Z)-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108704335) has the molecular formula C30H30ClNO6 and a molecular weight of 536.02 g/mol. Its IUPAC name is (4Z)-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108704335
• Molecular Formula: C30H30ClNO6
• Molecular Weight: 536.02 g/mol
• Exact Mass: 535.18
• IUPAC Name: (4Z)-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(/O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2c2cccc(Cl)c2)ccc1OC
• InChI: InChI=1S/C30H30ClNO6/c1-6-37-25-15-19(10-13-24(25)36-5)27-26(28(33)20-11-12-23(18(4)14-20)38-17(2)3)29(34)30(35)32(27)22-9-7-8-21(31)16-22/h7-17,27,33H,6H2,1-5H3/b28-26-
• InChIKey: NXFQQEFWHXFNMD-SGEDCAFJSA-N
• XLogP: 6.47
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.02
LogP ≤ 5	6.47
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-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108704335) is (4Z)-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(/O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2c2cccc(Cl)c2)ccc1OC.

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

The InChIKey is NXFQQEFWHXFNMD-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H30ClNO6/c1-6-37-25-15-19(10-13-24(25)36-5)27-26(28(33)20-11-12-23(18(4)14-20)38-17(2)3)29(34)30(35)32(27)22-9-7-8-21(31)16-22/h7-17,27,33H,6H2,1-5H3/b28-26-.

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

(4Z)-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 536.02 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108704335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).