propyl 3-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C31H29NO6 — CID 108714052

About propyl 3-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

propyl 3-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108714052) has the molecular formula C31H29NO6 and a molecular weight of 511.57 g/mol. Its IUPAC name is propyl 3-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propyl 3-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108714052
• Molecular Formula: C31H29NO6
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.20
• IUPAC Name: propyl 3-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2cccc(C)c2)c1
• InChI: InChI=1S/C31H29NO6/c1-3-14-38-31(36)23-9-5-11-24(18-23)32-27(21-8-4-7-19(2)16-21)26(29(34)30(32)35)28(33)22-12-13-25-20(17-22)10-6-15-37-25/h4-5,7-9,11-13,16-18,27,33H,3,6,10,14-15H2,1-2H3/b28-26-
• InChIKey: MPQQJCNPVLOMEP-SGEDCAFJSA-N
• XLogP: 5.51
• TPSA: 93.14 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	511.57
LogP ≤ 5	5.51
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 propyl 3-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of propyl 3-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108714052) is propyl 3-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for propyl 3-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for propyl 3-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2cccc(C)c2)c1.

What is the InChIKey of propyl 3-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is MPQQJCNPVLOMEP-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H29NO6/c1-3-14-38-31(36)23-9-5-11-24(18-23)32-27(21-8-4-7-19(2)16-21)26(29(34)30(32)35)28(33)22-12-13-25-20(17-22)10-6-15-37-25/h4-5,7-9,11-13,16-18,27,33H,3,6,10,14-15H2,1-2H3/b28-26-.

What are the key properties of propyl 3-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

propyl 3-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 511.57 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108714052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).