(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione

C23H25NO5 — CID 108656830

About (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione

(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione (PubChem CID 108656830) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione
• PubChem CID: 108656830
• Molecular Formula: C23H25NO5
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.17
• IUPAC Name: (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione
• SMILES: CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1ccco1
• InChI: InChI=1S/C23H25NO5/c1-2-3-4-11-24-20(18-8-6-13-29-18)19(22(26)23(24)27)21(25)16-9-10-17-15(14-16)7-5-12-28-17/h6,8-10,13-14,20,25H,2-5,7,11-12H2,1H3/b21-19-
• InChIKey: MHUKCXKILYTBCK-VZCXRCSSSA-N
• XLogP: 4.22
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione (CID 108656830) is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1ccco1.

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

The InChIKey is MHUKCXKILYTBCK-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H25NO5/c1-2-3-4-11-24-20(18-8-6-13-29-18)19(22(26)23(24)27)21(25)16-9-10-17-15(14-16)7-5-12-28-17/h6,8-10,13-14,20,25H,2-5,7,11-12H2,1H3/b21-19-.

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

(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione has a molecular weight of 395.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108656830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).