(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C31H31NO6 — CID 108720138

About (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108720138) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108720138
• Molecular Formula: C31H31NO6
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.22
• IUPAC Name: (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2ccc(OC(C)C)cc2)c1
• InChI: InChI=1S/C31H31NO6/c1-4-36-25-9-5-8-23(18-25)32-28(20-10-13-24(14-11-20)38-19(2)3)27(30(34)31(32)35)29(33)22-12-15-26-21(17-22)7-6-16-37-26/h5,8-15,17-19,28,33H,4,6-7,16H2,1-3H3/b29-27-
• InChIKey: UBNQYRRBANZRSG-OHYPFYFLSA-N
• XLogP: 5.82
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.82
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)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108720138) is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2ccc(OC(C)C)cc2)c1.

What is the InChIKey of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is UBNQYRRBANZRSG-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H31NO6/c1-4-36-25-9-5-8-23(18-25)32-28(20-10-13-24(14-11-20)38-19(2)3)27(30(34)31(32)35)29(33)22-12-15-26-21(17-22)7-6-16-37-26/h5,8-15,17-19,28,33H,4,6-7,16H2,1-3H3/b29-27-.

What are the key properties of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 513.59 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108720138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).